(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid

C14H17N3O3 — CID 79010002

IUPAC(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)NCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9(2)12(13(18)19)17-14(20)16-8-11-5-3-4-10(6-11)7-15/h3-6,9,12H,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyYPBCCIORIIZVMJ-GFCCVEGCSA-N
MW275.31 g/mol
LogP1.47
Rot. Bonds5

About (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid

(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 79010002) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID79010002
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)NCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9(2)12(13(18)19)17-14(20)16-8-11-5-3-4-10(6-11)7-15/h3-6,9,12H,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyYPBCCIORIIZVMJ-GFCCVEGCSA-N
XLogP1.47
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
CID 115580668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 79010002) is (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)NCc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is YPBCCIORIIZVMJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)12(13(18)19)17-14(20)16-8-11-5-3-4-10(6-11)7-15/h3-6,9,12H,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79010002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).