4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid

C30H31N3O6 — CID 164586449

IUPAC4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H31N3O6/c1-17(2)26(28(35)31-18(3)27(34)32-20-14-12-19(13-15-20)29(36)37)33-30(38)39-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,17-18,25-26H,16H2,1-3H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)/t18-,26-/m0/s1
InChIKeyOYGSRWUSQDKZDU-QYBDOPJKSA-N
MW529.59 g/mol
LogP4.39
Rot. Bonds9

About 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid

4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid (PubChem CID 164586449) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
PubChem CID164586449
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H31N3O6/c1-17(2)26(28(35)31-18(3)27(34)32-20-14-12-19(13-15-20)29(36)37)33-30(38)39-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,17-18,25-26H,16H2,1-3H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)/t18-,26-/m0/s1
InChIKeyOYGSRWUSQDKZDU-QYBDOPJKSA-N
XLogP4.39
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic 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

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
CID 59365010
9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 90247031
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid (CID 164586449) is 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid?
The InChIKey is OYGSRWUSQDKZDU-QYBDOPJKSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-17(2)26(28(35)31-18(3)27(34)32-20-14-12-19(13-15-20)29(36)37)33-30(38)39-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,17-18,25-26H,16H2,1-3H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)/t18-,26-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid has a molecular weight of 529.59 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 164586449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).