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

C25H22N2O5 — CID 67117093

IUPAC4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O5/c1-15(23(28)27-17-12-10-16(11-13-17)24(29)30)26-25(31)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,15,22H,14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyNCTLBBFLDRVRQA-HNNXBMFYSA-N
MW430.46 g/mol
LogP4.25
Rot. Bonds6

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

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid (PubChem CID 67117093) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
PubChem CID67117093
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O5/c1-15(23(28)27-17-12-10-16(11-13-17)24(29)30)26-25(31)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,15,22H,14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyNCTLBBFLDRVRQA-HNNXBMFYSA-N
XLogP4.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
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
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
CID 59365010
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate
CID 171372607
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid (CID 67117093) is 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The InChIKey is NCTLBBFLDRVRQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-15(23(28)27-17-12-10-16(11-13-17)24(29)30)26-25(31)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,15,22H,14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid is sourced from PubChem (CID 67117093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).