methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate

C14H21NO3 — CID 95401153

IUPACmethyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(C)(C)CO
InChIInChI=1S/C14H21NO3/c1-14(2,10-16)15-12(13(17)18-3)9-11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyLOEFEKVNLXOQFY-LBPRGKRZSA-N
MW251.33 g/mol
LogP1.13
Rot. Bonds6

About methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate

methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate (PubChem CID 95401153) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate
PubChem CID95401153
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(C)(C)CO
InChIInChI=1S/C14H21NO3/c1-14(2,10-16)15-12(13(17)18-3)9-11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyLOEFEKVNLXOQFY-LBPRGKRZSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate (CID 95401153) is methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(C)(C)CO.
What is the InChIKey of methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate?
The InChIKey is LOEFEKVNLXOQFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,10-16)15-12(13(17)18-3)9-11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate has a molecular weight of 251.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 95401153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).