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

C25H22N2O5 — CID 165482203

IUPAC3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H22N2O5/c1-15(23(28)27-17-8-6-7-16(13-17)24(29)30)26-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,15,22H,14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyAMGRIKCLIQMGKT-HNNXBMFYSA-N
MW430.46 g/mol
LogP4.25
Rot. Bonds6

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

3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid (PubChem CID 165482203) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
PubChem CID165482203
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H22N2O5/c1-15(23(28)27-17-8-6-7-16(13-17)24(29)30)26-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,15,22H,14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyAMGRIKCLIQMGKT-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

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Related Compounds

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
CID 175433013
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
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-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid (CID 165482203) is 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The InChIKey is AMGRIKCLIQMGKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-15(23(28)27-17-8-6-7-16(13-17)24(29)30)26-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(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 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
3-[[(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 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid is sourced from PubChem (CID 165482203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).