(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid

C44H48N4O11 — CID 132532266

IUPAC(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C44H48N4O11/c1-27(2)39(43(54)55)48-42(53)36(25-57-22-28-13-5-3-6-14-28)46-40(51)35(21-38(49)50)45-41(52)37(26-58-23-29-15-7-4-8-16-29)47-44(56)59-24-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34/h3-20,27,34-37,39H,21-26H2,1-2H3,(H,45,52)(H,46,51)(H,47,56)(H,48,53)(H,49,50)(H,54,55)/t35-,36-,37-,39-/m0/s1
InChIKeyRMGLXFMVXGHOOG-JEZWYNFKSA-N
MW808.88 g/mol
LogP4.00
Rot. Bonds21

About (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 132532266) has the molecular formula C44H48N4O11 and a molecular weight of 808.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID132532266
Molecular FormulaC44H48N4O11
Molecular Weight808.88 g/mol
Exact Mass808.33
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C44H48N4O11/c1-27(2)39(43(54)55)48-42(53)36(25-57-22-28-13-5-3-6-14-28)46-40(51)35(21-38(49)50)45-41(52)37(26-58-23-29-15-7-4-8-16-29)47-44(56)59-24-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34/h3-20,27,34-37,39H,21-26H2,1-2H3,(H,45,52)(H,46,51)(H,47,56)(H,48,53)(H,49,50)(H,54,55)/t35-,36-,37-,39-/m0/s1
InChIKeyRMGLXFMVXGHOOG-JEZWYNFKSA-N
XLogP4.00
TPSA218.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.88
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 14655135
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
CID 178201529
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid
CID 165494965
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid (CID 132532266) is (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is RMGLXFMVXGHOOG-JEZWYNFKSA-N. The full InChI is InChI=1S/C44H48N4O11/c1-27(2)39(43(54)55)48-42(53)36(25-57-22-28-13-5-3-6-14-28)46-40(51)35(21-38(49)50)45-41(52)37(26-58-23-29-15-7-4-8-16-29)47-44(56)59-24-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34/h3-20,27,34-37,39H,21-26H2,1-2H3,(H,45,52)(H,46,51)(H,47,56)(H,48,53)(H,49,50)(H,54,55)/t35-,36-,37-,39-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 808.88 g/mol, XLogP of 4.00, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 132532266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).