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

C27H25ClN2O5 — CID 165484954

IUPAC4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
SMILESCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C27H25ClN2O5/c1-2-7-23(25(31)29-24-14-16(26(32)33)12-13-22(24)28)30-27(34)35-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-14,21,23H,2,7,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyYSFZMGSGNZTDNS-QHCPKHFHSA-N
MW492.96 g/mol
LogP5.68
Rot. Bonds8

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

4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid (PubChem CID 165484954) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
PubChem CID165484954
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
SMILESCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C27H25ClN2O5/c1-2-7-23(25(31)29-24-14-16(26(32)33)12-13-22(24)28)30-27(34)35-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-14,21,23H,2,7,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyYSFZMGSGNZTDNS-QHCPKHFHSA-N
XLogP5.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid
CID 165468837
4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165485744
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
2-[(2R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetic acid
CID 165481439
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 103819708
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid (CID 165484954) is 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid is CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid?
The InChIKey is YSFZMGSGNZTDNS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-2-7-23(25(31)29-24-14-16(26(32)33)12-13-22(24)28)30-27(34)35-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-14,21,23H,2,7,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1.
What are the key properties of 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid?
4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid has a molecular weight of 492.96 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid is sourced from PubChem (CID 165484954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).