(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

C27H30ClN3O7 — CID 66768422

IUPAC(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCCOc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OC(C)C)c2)c1=O
InChIInChI=1S/C27H30ClN3O7/c1-4-37-23-10-6-9-20(28)19(23)15-31-12-11-22(32)25(26(31)35)30-27(36)29-21(14-24(33)34)17-7-5-8-18(13-17)38-16(2)3/h5-13,16,21,32H,4,14-15H2,1-3H3,(H,33,34)(H2,29,30,36)/t21-/m0/s1
InChIKeyHWIOCUIUIQNYHM-NRFANRHFSA-N
MW544.00 g/mol
LogP4.78
Rot. Bonds11

About (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 66768422) has the molecular formula C27H30ClN3O7 and a molecular weight of 544.00 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
PubChem CID66768422
Molecular FormulaC27H30ClN3O7
Molecular Weight544.00 g/mol
Exact Mass543.18
IUPAC Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCCOc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OC(C)C)c2)c1=O
InChIInChI=1S/C27H30ClN3O7/c1-4-37-23-10-6-9-20(28)19(23)15-31-12-11-22(32)25(26(31)35)30-27(36)29-21(14-24(33)34)17-7-5-8-18(13-17)38-16(2)3/h5-13,16,21,32H,4,14-15H2,1-3H3,(H,33,34)(H2,29,30,36)/t21-/m0/s1
InChIKeyHWIOCUIUIQNYHM-NRFANRHFSA-N
XLogP4.78
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (CID 66768422) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is CCOc1cccc(Cl)c1Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OC(C)C)c2)c1=O.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is HWIOCUIUIQNYHM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30ClN3O7/c1-4-37-23-10-6-9-20(28)19(23)15-31-12-11-22(32)25(26(31)35)30-27(36)29-21(14-24(33)34)17-7-5-8-18(13-17)38-16(2)3/h5-13,16,21,32H,4,14-15H2,1-3H3,(H,33,34)(H2,29,30,36)/t21-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 544.00 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 66768422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).