(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide

C13H23N3O2 — CID 135179595

IUPAC(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide
SMILESC=C/C(=C\C)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H23N3O2/c1-6-10(7-2)16-12(17)9(5)15-13(18)11(14)8(3)4/h6-9,11H,1,14H2,2-5H3,(H,15,18)(H,16,17)/b10-7+/t9-,11-/m0/s1
InChIKeyXIIGGHJELUYVME-YCPUKSTGSA-N
MW253.35 g/mol
LogP0.68
Rot. Bonds6

About (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide

(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide (PubChem CID 135179595) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide
PubChem CID135179595
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide
SMILESC=C/C(=C\C)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H23N3O2/c1-6-10(7-2)16-12(17)9(5)15-13(18)11(14)8(3)4/h6-9,11H,1,14H2,2-5H3,(H,15,18)(H,16,17)/b10-7+/t9-,11-/m0/s1
InChIKeyXIIGGHJELUYVME-YCPUKSTGSA-N
XLogP0.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide (CID 135179595) is (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide is C=C/C(=C\C)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide?
The InChIKey is XIIGGHJELUYVME-YCPUKSTGSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-10(7-2)16-12(17)9(5)15-13(18)11(14)8(3)4/h6-9,11H,1,14H2,2-5H3,(H,15,18)(H,16,17)/b10-7+/t9-,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide?
(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide has a molecular weight of 253.35 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide is sourced from PubChem (CID 135179595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).