(2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid

C13H13ClN2O3 — CID 107316099

IUPAC(2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid
SMILESC#CCN(C)C(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-3-8-16(2)13(19)15-11(12(17)18)9-6-4-5-7-10(9)14/h1,4-7,11H,8H2,2H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyHINBATNXXREWOW-LLVKDONJSA-N
MW280.71 g/mol
LogP1.74
Rot. Bonds4

About (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid

(2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid (PubChem CID 107316099) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid
PubChem CID107316099
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name(2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid
SMILESC#CCN(C)C(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-3-8-16(2)13(19)15-11(12(17)18)9-6-4-5-7-10(9)14/h1,4-7,11H,8H2,2H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyHINBATNXXREWOW-LLVKDONJSA-N
XLogP1.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-[[methyl(2-methylpropyl)carbamoyl]amino]acetic acid
CID 107315962
(2R)-2-(2-chlorophenyl)-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]acetic acid
CID 107316066
(2R)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315977
(2R)-2-(2-chlorophenyl)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]acetic acid
CID 107316130
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid
CID 107316075
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315159
(2R)-2-(2-chlorophenyl)-2-(3-methylpentanoylamino)acetic acid
CID 107314468
(2R)-2-(2-chlorophenyl)-2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]acetic acid
CID 107316106
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315217
(2R)-2-(2-chlorophenyl)-2-(2-methylpentan-3-ylcarbamoylamino)acetic acid
CID 107316027

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid (CID 107316099) is (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid is C#CCN(C)C(=O)N[C@@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid?
The InChIKey is HINBATNXXREWOW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-8-16(2)13(19)15-11(12(17)18)9-6-4-5-7-10(9)14/h1,4-7,11H,8H2,2H3,(H,15,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid?
(2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid has a molecular weight of 280.71 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107316099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).