(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid

C12H15NO4 — CID 104897066

IUPAC(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
SMILESCC(C)OC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(2)17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyCUSUMDVSPPALSO-JTQLQIEISA-N
MW237.25 g/mol
LogP1.95
Rot. Bonds4

About (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid

(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid (PubChem CID 104897066) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
PubChem CID104897066
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
SMILESCC(C)OC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(2)17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyCUSUMDVSPPALSO-JTQLQIEISA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498245
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
propan-2-yl N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 139904871
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid
CID 142690110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid (CID 104897066) is (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid is CC(C)OC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid?
The InChIKey is CUSUMDVSPPALSO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid?
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid has a molecular weight of 237.25 g/mol, XLogP of 1.95, 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-(propan-2-yloxycarbonylamino)acetic acid is sourced from PubChem (CID 104897066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).