2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid

C16H20N2O4 — CID 174282447

IUPAC2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N=C=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-11(2)8-13(17-10-19)15(20)18-14(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCBBWNAVOROZQRP-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.55
Rot. Bonds8

About 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid

2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid (PubChem CID 174282447) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid
PubChem CID174282447
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N=C=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-11(2)8-13(17-10-19)15(20)18-14(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCBBWNAVOROZQRP-UHFFFAOYSA-N
XLogP1.55
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582

Frequently Asked Questions

What is the IUPAC name of 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid (CID 174282447) is 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid is CC(C)CC(N=C=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is CBBWNAVOROZQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(2)8-13(17-10-19)15(20)18-14(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174282447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).