(3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid

C21H23N3O6 — CID 22881953

IUPAC(3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t16-/m0/s1
InChIKeyDRLBXVMUDMSNRF-INIZCTEOSA-N
MW413.43 g/mol
LogP0.89
Rot. Bonds10

About (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22881953) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID22881953
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t16-/m0/s1
InChIKeyDRLBXVMUDMSNRF-INIZCTEOSA-N
XLogP0.89
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid (CID 22881953) is (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid is Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is DRLBXVMUDMSNRF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 413.43 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22881953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).