(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid

C14H18N2O5 — CID 56834467

IUPAC(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid
SMILESCC(=O)NC1=CC(=O)C(N[C@@H](CC(C)C)C(=O)O)=CC1=O
InChIInChI=1S/C14H18N2O5/c1-7(2)4-11(14(20)21)16-10-6-12(18)9(5-13(10)19)15-8(3)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t11-/m0/s1
InChIKeyCXNQOKVLMZBVSF-NSHDSACASA-N
MW294.31 g/mol
LogP0.13
Rot. Bonds6

About (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid

(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid (PubChem CID 56834467) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid
PubChem CID56834467
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid
SMILESCC(=O)NC1=CC(=O)C(N[C@@H](CC(C)C)C(=O)O)=CC1=O
InChIInChI=1S/C14H18N2O5/c1-7(2)4-11(14(20)21)16-10-6-12(18)9(5-13(10)19)15-8(3)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t11-/m0/s1
InChIKeyCXNQOKVLMZBVSF-NSHDSACASA-N
XLogP0.13
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid (CID 56834467) is (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid is CC(=O)NC1=CC(=O)C(N[C@@H](CC(C)C)C(=O)O)=CC1=O.
What is the InChIKey of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid?
The InChIKey is CXNQOKVLMZBVSF-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-7(2)4-11(14(20)21)16-10-6-12(18)9(5-13(10)19)15-8(3)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 56834467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).