(2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide

C15H27N3O3 — CID 89273124

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide
SMILESCC(=O)/C(C)=C/CN(C)C(=O)[C@@H](NC(=O)CN)C(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-10(11(2)19)7-8-18(6)14(21)13(15(3,4)5)17-12(20)9-16/h7,13H,8-9,16H2,1-6H3,(H,17,20)/b10-7+/t13-/m1/s1
InChIKeyDQTFHBFDOZJEEP-UTSBKAFOSA-N
MW297.40 g/mol
LogP0.47
Rot. Bonds6

About (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide

(2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide (PubChem CID 89273124) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide
PubChem CID89273124
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide
SMILESCC(=O)/C(C)=C/CN(C)C(=O)[C@@H](NC(=O)CN)C(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-10(11(2)19)7-8-18(6)14(21)13(15(3,4)5)17-12(20)9-16/h7,13H,8-9,16H2,1-6H3,(H,17,20)/b10-7+/t13-/m1/s1
InChIKeyDQTFHBFDOZJEEP-UTSBKAFOSA-N
XLogP0.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide (CID 89273124) is (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide is CC(=O)/C(C)=C/CN(C)C(=O)[C@@H](NC(=O)CN)C(C)(C)C.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide?
The InChIKey is DQTFHBFDOZJEEP-UTSBKAFOSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-10(11(2)19)7-8-18(6)14(21)13(15(3,4)5)17-12(20)9-16/h7,13H,8-9,16H2,1-6H3,(H,17,20)/b10-7+/t13-/m1/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide?
(2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide has a molecular weight of 297.40 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N,3,3-trimethyl-N-[(E)-3-methyl-4-oxopent-2-enyl]butanamide is sourced from PubChem (CID 89273124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).