(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C13H22N4O5 — CID 45379389

IUPAC(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(N)=O)C(=O)O
InChIInChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1
InChIKeyMJPKMDAPFRGJGV-FBFNWGNUSA-N
MW314.34 g/mol
LogP-1.91
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 45379389) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID45379389
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(N)=O)C(=O)O
InChIInChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1
InChIKeyMJPKMDAPFRGJGV-FBFNWGNUSA-N
XLogP-1.91
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 45379389) is (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is MJPKMDAPFRGJGV-FBFNWGNUSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 314.34 g/mol, XLogP of -1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 45379389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).