4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C26H23ClN2O5 — CID 165485744

IUPAC4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H23ClN2O5/c1-15-10-11-21(27)22(12-15)28-25(32)23(13-24(30)31)29-26(33)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyAYLDPMPBWPEHDA-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.97
Rot. Bonds7

About 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 165485744) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID165485744
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H23ClN2O5/c1-15-10-11-21(27)22(12-15)28-25(32)23(13-24(30)31)29-26(33)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyAYLDPMPBWPEHDA-UHFFFAOYSA-N
XLogP4.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
CID 165484954
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667898
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 90354151
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 165485744) is 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is Cc1ccc(Cl)c(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is AYLDPMPBWPEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-15-10-11-21(27)22(12-15)28-25(32)23(13-24(30)31)29-26(33)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,28,32)(H,29,33)(H,30,31).
What are the key properties of 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 478.93 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 165485744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).