(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

C27H29ClN2O3 — CID 59393720

IUPAC(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIInChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1
InChIKeyKYHUARFFBDLROH-MOPGFXCFSA-N
MW464.99 g/mol
LogP6.31
Rot. Bonds7

About (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (PubChem CID 59393720) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
PubChem CID59393720
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIInChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1
InChIKeyKYHUARFFBDLROH-MOPGFXCFSA-N
XLogP6.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

(S)-2-(2-Chloro-6-methylbenzamido)-3-(4-(2,6-dichlorobenzamido)phenyl)propanoic acid
CID 16727128
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-ethyl-6-methyl-benzoylamino)-propionic acid
CID 44461787
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
3-[[4-[5-Chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid
CID 71059966
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-fluoro-6-methyl-benzoylamino)-propionic acid
CID 44461798
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-methyl-6-propyl-benzoylamino)-propionic acid
CID 44461809
Naphthalene-1-carboxylic acid [(S)-2-(4-chloro-phenyl)-1-((S)-1-phenylcarbamoyl-ethylcarbamoyl)-ethyl]-amide
CID 9957612
N-{(S)-2-(4-Chloro-phenyl)-1-[(S)-1-(4-chloro-phenylcarbamoyl)-ethylcarbamoyl]-ethyl}-2,4-dimethyl-benzamide
CID 44281852
methyl N-[5-[[2-(4-chlorophenyl)-3,5-dimethylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 44361568
(S)-2-(2-Chloro-5-methyl-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44461836
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
3-[[4-[5-Chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (CID 59393720) is (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl.
What is the InChIKey of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The InChIKey is KYHUARFFBDLROH-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid has a molecular weight of 464.99 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 59393720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).