(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid

C14H16N2O3 — CID 106232134

IUPAC(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid
SMILESC#CC(CC)NC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-3-11(4-2)15-14(19)16-12(13(17)18)10-8-6-5-7-9-10/h1,5-9,11-12H,4H2,2H3,(H,17,18)(H2,15,16,19)/t11?,12-/m0/s1
InChIKeyAFPCCKZFWVXTOD-KIYNQFGBSA-N
MW260.29 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid

(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid (PubChem CID 106232134) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid
PubChem CID106232134
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid
SMILESC#CC(CC)NC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-3-11(4-2)15-14(19)16-12(13(17)18)10-8-6-5-7-9-10/h1,5-9,11-12H,4H2,2H3,(H,17,18)(H2,15,16,19)/t11?,12-/m0/s1
InChIKeyAFPCCKZFWVXTOD-KIYNQFGBSA-N
XLogP1.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.52
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-(3-methylpentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61465982
2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
CID 106231897
(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 113363099
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
(2S)-2-(2-methylbutylcarbamoylamino)-2-phenylacetic acid
CID 104899033
2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307
2-(5-methylhexan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 63927354
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
(2S)-2-(1-ethoxypropan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 103998243
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232013
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid (CID 106232134) is (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid is C#CC(CC)NC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is AFPCCKZFWVXTOD-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-11(4-2)15-14(19)16-12(13(17)18)10-8-6-5-7-9-10/h1,5-9,11-12H,4H2,2H3,(H,17,18)(H2,15,16,19)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid?
(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 106232134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).