(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid

C16H28N2O5 — CID 54415040

IUPAC(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(C=CC(C(C)C)C(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C16H28N2O5/c1-9(2)11(10(3)4)6-7-13(16(22)23-5)18-15(21)12(17)8-14(19)20/h6-7,9-13H,8,17H2,1-5H3,(H,18,21)(H,19,20)/t12-,13?/m0/s1
InChIKeyVWURYIVBFZZKHW-UEWDXFNNSA-N
MW328.41 g/mol
LogP0.93
Rot. Bonds9

About (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid (PubChem CID 54415040) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid
PubChem CID54415040
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(C=CC(C(C)C)C(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C16H28N2O5/c1-9(2)11(10(3)4)6-7-13(16(22)23-5)18-15(21)12(17)8-14(19)20/h6-7,9-13H,8,17H2,1-5H3,(H,18,21)(H,19,20)/t12-,13?/m0/s1
InChIKeyVWURYIVBFZZKHW-UEWDXFNNSA-N
XLogP0.93
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate
CID 163623067
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
4-[(1-acetyloxy-3-methylbutan-2-yl)amino]-3-amino-4-oxobutanoic acid
CID 75018302
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
3-amino-4-[[3-methyl-1-(2-methylpropanoyloxy)butan-2-yl]amino]-4-oxobutanoic acid
CID 54505113
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid (CID 54415040) is (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid is COC(=O)C(C=CC(C(C)C)C(C)C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is VWURYIVBFZZKHW-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-9(2)11(10(3)4)6-7-13(16(22)23-5)18-15(21)12(17)8-14(19)20/h6-7,9-13H,8,17H2,1-5H3,(H,18,21)(H,19,20)/t12-,13?/m0/s1.
What are the key properties of (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 328.41 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54415040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).