(2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid

C12H20N4O4 — CID 53328825

IUPAC(2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C=O)C(=O)[C@@H](N=[N+]=[N-])C(C)C
InChIInChI=1S/C12H20N4O4/c1-7(2)5-9(12(19)20)16(6-17)11(18)10(8(3)4)14-15-13/h6-10H,5H2,1-4H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyFHVWZJYRCPJBET-UWVGGRQHSA-N
MW284.32 g/mol
LogP1.81
Rot. Bonds8

About (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid (PubChem CID 53328825) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid
PubChem CID53328825
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C=O)C(=O)[C@@H](N=[N+]=[N-])C(C)C
InChIInChI=1S/C12H20N4O4/c1-7(2)5-9(12(19)20)16(6-17)11(18)10(8(3)4)14-15-13/h6-10H,5H2,1-4H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyFHVWZJYRCPJBET-UWVGGRQHSA-N
XLogP1.81
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid (CID 53328825) is (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C=O)C(=O)[C@@H](N=[N+]=[N-])C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid?
The InChIKey is FHVWZJYRCPJBET-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-7(2)5-9(12(19)20)16(6-17)11(18)10(8(3)4)14-15-13/h6-10H,5H2,1-4H3,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoic acid is sourced from PubChem (CID 53328825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).