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

C24H31N3O7 — CID 54583724

IUPAC(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
SMILESCOCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(C)c(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C24H31N3O7/c1-15-20(16-8-4-3-5-9-16)34-19(25-15)14-18(22(30)31)26-23(32)24(11-6-7-12-24)27-17(21(28)29)10-13-33-2/h3-5,8-9,17-18,27H,6-7,10-14H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18-/m0/s1
InChIKeyCIBFTGYIOHUQRG-ROUUACIJSA-N
MW473.53 g/mol
LogP2.15
Rot. Bonds12

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

(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid (PubChem CID 54583724) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
PubChem CID54583724
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
SMILESCOCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(C)c(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C24H31N3O7/c1-15-20(16-8-4-3-5-9-16)34-19(25-15)14-18(22(30)31)26-23(32)24(11-6-7-12-24)27-17(21(28)29)10-13-33-2/h3-5,8-9,17-18,27H,6-7,10-14H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18-/m0/s1
InChIKeyCIBFTGYIOHUQRG-ROUUACIJSA-N
XLogP2.15
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.15
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-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid (CID 54583724) is (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-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-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid is COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(C)c(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The InChIKey is CIBFTGYIOHUQRG-ROUUACIJSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-15-20(16-8-4-3-5-9-16)34-19(25-15)14-18(22(30)31)26-23(32)24(11-6-7-12-24)27-17(21(28)29)10-13-33-2/h3-5,8-9,17-18,27H,6-7,10-14H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid has a molecular weight of 473.53 g/mol, XLogP of 2.15, 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-(4-methyl-5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 54583724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).