(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid

C15H21NO4 — CID 59970231

IUPAC(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKeyYTBPFSMCUXJXES-GFCCVEGCSA-N
MW279.34 g/mol
LogP1.82
Rot. Bonds6

About (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid

(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid (PubChem CID 59970231) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
PubChem CID59970231
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKeyYTBPFSMCUXJXES-GFCCVEGCSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
CID 70123658
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid
CID 71076042
3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 146471668
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid?
The IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid (CID 59970231) is (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid is CC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid?
The InChIKey is YTBPFSMCUXJXES-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid?
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 59970231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).