(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid

C14H15ClN2O3 — CID 107316075

IUPAC(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid
SMILESC#CC(C)(C)NC(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O3/c1-4-14(2,3)17-13(20)16-11(12(18)19)9-7-5-6-8-10(9)15/h1,5-8,11H,2-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyPEZKOAOZIUOYPC-LLVKDONJSA-N
MW294.74 g/mol
LogP2.18
Rot. Bonds4

About (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid

(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid (PubChem CID 107316075) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid
PubChem CID107316075
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid
SMILESC#CC(C)(C)NC(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O3/c1-4-14(2,3)17-13(20)16-11(12(18)19)9-7-5-6-8-10(9)15/h1,5-8,11H,2-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyPEZKOAOZIUOYPC-LLVKDONJSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.18
H-Bond Donors ≤ 53
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-(methylamino)acetic acid
CID 51886753
(2R)-2-(2-chlorophenyl)-2-(2,2,2-trifluoroethylcarbamoylamino)acetic acid
CID 107314887
(2R)-2-(but-3-en-2-ylcarbamoylamino)-2-(2-chlorophenyl)acetic acid
CID 107316144
(2R)-2-(2-chlorophenyl)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]acetic acid
CID 107316028
2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid
CID 103252062
(2R)-2-(2-chlorophenyl)-2-(2-methylpentan-3-ylcarbamoylamino)acetic acid
CID 107316027
(2R)-2-(2-chlorophenyl)-2-[[methyl(prop-2-ynyl)carbamoyl]amino]acetic acid
CID 107316099
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
(2R)-2-(2-chlorophenyl)-2-(cyclopentylcarbamoylamino)acetic acid
CID 107314892
(2R)-2-[(2-amino-2-cyclopropylpropanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315338
(2R)-2-(2-chlorophenyl)-2-(2-cyclopropylethylcarbamoylamino)acetic acid
CID 107316086
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315217

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid (CID 107316075) is (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid is C#CC(C)(C)NC(=O)N[C@@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid?
The InChIKey is PEZKOAOZIUOYPC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-4-14(2,3)17-13(20)16-11(12(18)19)9-7-5-6-8-10(9)15/h1,5-8,11H,2-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid?
(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid has a molecular weight of 294.74 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid is sourced from PubChem (CID 107316075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).