(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid

C12H11NO4 — CID 12968369

IUPAC(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
SMILESC#CCOC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H11NO4/c1-2-8-17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h1,3-7,10H,8H2,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyCDKFNNIUMWXXQF-JTQLQIEISA-N
MW233.22 g/mol
LogP1.17
Rot. Bonds4

About (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid

(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid (PubChem CID 12968369) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
PubChem CID12968369
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
SMILESC#CCOC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H11NO4/c1-2-8-17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h1,3-7,10H,8H2,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyCDKFNNIUMWXXQF-JTQLQIEISA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
CID 121000168
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid
CID 106232134
(2S)-2-[(2-aminoacetyl)amino]-2-phenylacetic acid;hydrobromide
CID 70535754
(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
CID 146286791
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
prop-2-ynyl 2-phenylbutanoate
CID 78790069
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid (CID 12968369) is (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid is C#CCOC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid?
The InChIKey is CDKFNNIUMWXXQF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-8-17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h1,3-7,10H,8H2,(H,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid?
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid has a molecular weight of 233.22 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid is sourced from PubChem (CID 12968369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).