(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid

C23H25ClN4O4 — CID 145154147

IUPAC(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ncc(CCCCNc2ccccn2)o1)C(=O)O
InChIInChI=1S/C23H25ClN4O4/c1-15-7-6-9-17(24)21(15)22(29)28-18(23(30)31)13-20-27-14-16(32-20)8-2-4-11-25-19-10-3-5-12-26-19/h3,5-7,9-10,12,14,18H,2,4,8,11,13H2,1H3,(H,25,26)(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyBZVACCCWSKYMMI-SFHVURJKSA-N
MW456.93 g/mol
LogP3.89
Rot. Bonds11

About (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid

(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid (PubChem CID 145154147) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid
PubChem CID145154147
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ncc(CCCCNc2ccccn2)o1)C(=O)O
InChIInChI=1S/C23H25ClN4O4/c1-15-7-6-9-17(24)21(15)22(29)28-18(23(30)31)13-20-27-14-16(32-20)8-2-4-11-25-19-10-3-5-12-26-19/h3,5-7,9-10,12,14,18H,2,4,8,11,13H2,1H3,(H,25,26)(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyBZVACCCWSKYMMI-SFHVURJKSA-N
XLogP3.89
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
CID 122532719
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid
CID 122532708
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533287
(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122532866
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid
CID 122533217
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
CID 146685219
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
CID 42632602
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
CID 69244240
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 122532880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid (CID 145154147) is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ncc(CCCCNc2ccccn2)o1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is BZVACCCWSKYMMI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-15-7-6-9-17(24)21(15)22(29)28-18(23(30)31)13-20-27-14-16(32-20)8-2-4-11-25-19-10-3-5-12-26-19/h3,5-7,9-10,12,14,18H,2,4,8,11,13H2,1H3,(H,25,26)(H,28,29)(H,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid?
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 456.93 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 145154147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).