2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid

C11H17N3O5 — CID 174532466

IUPAC2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)CN=C=O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H17N3O5/c1-6(2)9(11(18)19)14-10(17)7(3)13-8(16)4-12-5-15/h6-7,9H,4H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyMLEVSBAZTOMQIQ-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.95
Rot. Bonds7

About 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid

2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 174532466) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid
PubChem CID174532466
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)CN=C=O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H17N3O5/c1-6(2)9(11(18)19)14-10(17)7(3)13-8(16)4-12-5-15/h6-7,9H,4H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyMLEVSBAZTOMQIQ-UHFFFAOYSA-N
XLogP-0.95
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22654892
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 101266612
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 15000924
2-amino-6-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 72742796
(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 119359472
2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-3-methylbutanoic acid
CID 18223804
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18257300
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18247722
(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 139743955
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid (CID 174532466) is 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)CN=C=O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is MLEVSBAZTOMQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-6(2)9(11(18)19)14-10(17)7(3)13-8(16)4-12-5-15/h6-7,9H,4H2,1-3H3,(H,13,16)(H,14,17)(H,18,19).
What are the key properties of 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 271.27 g/mol, XLogP of -0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 174532466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).