(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid

C14H20N2O4 — CID 104899136

IUPAC(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid
SMILESCOCC(C)(C)NC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-14(2,9-20-3)16-13(19)15-11(12(17)18)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyXKXIVGSRKZQMTK-NSHDSACASA-N
MW280.32 g/mol
LogP1.54
Rot. Bonds6

About (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid

(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid (PubChem CID 104899136) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid
PubChem CID104899136
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid
SMILESCOCC(C)(C)NC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-14(2,9-20-3)16-13(19)15-11(12(17)18)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyXKXIVGSRKZQMTK-NSHDSACASA-N
XLogP1.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307
1-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-(1-methoxy-2-methylpropan-2-yl)urea
CID 122565965
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-phenylacetic acid
CID 104898888
1-(1-methoxy-2-methylpropan-2-yl)-3-phenylurea
CID 71878380
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-[(3-methoxy-3-methylbutanoyl)amino]-2-phenylacetic acid
CID 103018116
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
(2R)-2-(3-methylpentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61465982
(2R)-2-[[2-(ethylamino)-2-methylpropanoyl]amino]-2-phenylacetic acid
CID 62836836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid (CID 104899136) is (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid is COCC(C)(C)NC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid?
The InChIKey is XKXIVGSRKZQMTK-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,9-20-3)16-13(19)15-11(12(17)18)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid?
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid has a molecular weight of 280.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-2-phenylacetic acid is sourced from PubChem (CID 104899136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).