3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C32H38N6O11 — CID 22078199

IUPAC3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C32H38N6O11/c1-16(2)28(38-32(48)49-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21)31(47)37-22(11-24(33)39)29(45)34-13-25(40)36-23(12-26(41)42)30(46)35-14-27(43)44/h3-10,16,21-23,28H,11-15H2,1-2H3,(H2,33,39)(H,34,45)(H,35,46)(H,36,40)(H,37,47)(H,38,48)(H,41,42)(H,43,44)
InChIKeyCENQWVGXAGGJLI-UHFFFAOYSA-N
MW682.69 g/mol
LogP-0.81
Rot. Bonds17

About 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 22078199) has the molecular formula C32H38N6O11 and a molecular weight of 682.69 g/mol. Its IUPAC name is 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID22078199
Molecular FormulaC32H38N6O11
Molecular Weight682.69 g/mol
Exact Mass682.26
IUPAC Name3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C32H38N6O11/c1-16(2)28(38-32(48)49-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21)31(47)37-22(11-24(33)39)29(45)34-13-25(40)36-23(12-26(41)42)30(46)35-14-27(43)44/h3-10,16,21-23,28H,11-15H2,1-2H3,(H2,33,39)(H,34,45)(H,35,46)(H,36,40)(H,37,47)(H,38,48)(H,41,42)(H,43,44)
InChIKeyCENQWVGXAGGJLI-UHFFFAOYSA-N
XLogP-0.81
TPSA272.42 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 5-0.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic 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

2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 99936347
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 22078199) is 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is CENQWVGXAGGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O11/c1-16(2)28(38-32(48)49-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21)31(47)37-22(11-24(33)39)29(45)34-13-25(40)36-23(12-26(41)42)30(46)35-14-27(43)44/h3-10,16,21-23,28H,11-15H2,1-2H3,(H2,33,39)(H,34,45)(H,35,46)(H,36,40)(H,37,47)(H,38,48)(H,41,42)(H,43,44).
What are the key properties of 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 682.69 g/mol, XLogP of -0.81, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22078199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).