(2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid

C23H28ClN3O7 — CID 54587647

IUPAC(2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
SMILESCOCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccc(Cl)cc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C23H28ClN3O7/c1-33-11-8-16(20(28)29)27-23(9-2-3-10-23)22(32)26-17(21(30)31)12-19-25-13-18(34-19)14-4-6-15(24)7-5-14/h4-7,13,16-17,27H,2-3,8-12H2,1H3,(H,26,32)(H,28,29)(H,30,31)/t16-,17-/m0/s1
InChIKeyMHSQCNUPGPCYGY-IRXDYDNUSA-N
MW493.94 g/mol
LogP2.50
Rot. Bonds12

About (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid

(2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid (PubChem CID 54587647) has the molecular formula C23H28ClN3O7 and a molecular weight of 493.94 g/mol. Its IUPAC name is (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
PubChem CID54587647
Molecular FormulaC23H28ClN3O7
Molecular Weight493.94 g/mol
Exact Mass493.16
IUPAC Name(2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
SMILESCOCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccc(Cl)cc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C23H28ClN3O7/c1-33-11-8-16(20(28)29)27-23(9-2-3-10-23)22(32)26-17(21(30)31)12-19-25-13-18(34-19)14-4-6-15(24)7-5-14/h4-7,13,16-17,27H,2-3,8-12H2,1H3,(H,26,32)(H,28,29)(H,30,31)/t16-,17-/m0/s1
InChIKeyMHSQCNUPGPCYGY-IRXDYDNUSA-N
XLogP2.50
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid (CID 54587647) is (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid is COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccc(Cl)cc3)o2)C(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The InChIKey is MHSQCNUPGPCYGY-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28ClN3O7/c1-33-11-8-16(20(28)29)27-23(9-2-3-10-23)22(32)26-17(21(30)31)12-19-25-13-18(34-19)14-4-6-15(24)7-5-14/h4-7,13,16-17,27H,2-3,8-12H2,1H3,(H,26,32)(H,28,29)(H,30,31)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
(2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid has a molecular weight of 493.94 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(1S)-1-carboxy-2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 54587647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).