2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid

C23H25NO6 — CID 23387354

IUPAC2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
SMILESCC(OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C23H25NO6/c1-13(2)20(22(27)30-14(3)21(25)26)24-23(28)29-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,13-14,19-20H,12H2,1-3H3,(H,24,28)(H,25,26)/t14?,20-/m0/s1
InChIKeyHZASXZJNMNAFCO-LGTGAQBVSA-N
MW411.45 g/mol
LogP3.57
Rot. Bonds7

About 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid

2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid (PubChem CID 23387354) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
PubChem CID23387354
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
SMILESCC(OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C23H25NO6/c1-13(2)20(22(27)30-14(3)21(25)26)24-23(28)29-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,13-14,19-20H,12H2,1-3H3,(H,24,28)(H,25,26)/t14?,20-/m0/s1
InChIKeyHZASXZJNMNAFCO-LGTGAQBVSA-N
XLogP3.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic 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-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoic acid
CID 130275173
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoate
CID 134214563
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid?
The IUPAC name of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid (CID 23387354) is 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid?
The canonical SMILES for 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid is CC(OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)O.
What is the InChIKey of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid?
The InChIKey is HZASXZJNMNAFCO-LGTGAQBVSA-N. The full InChI is InChI=1S/C23H25NO6/c1-13(2)20(22(27)30-14(3)21(25)26)24-23(28)29-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,13-14,19-20H,12H2,1-3H3,(H,24,28)(H,25,26)/t14?,20-/m0/s1.
What are the key properties of 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid?
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid has a molecular weight of 411.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid is sourced from PubChem (CID 23387354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).