methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate

C15H22N2O4 — CID 10732699

IUPACmethyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@H](O)[C@@H](N[14C](=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)17-14(20)16-11(12(18)13(19)21-4)10-8-6-5-7-9-10/h5-9,11-12,18H,1-4H3,(H2,16,17,20)/t11-,12+/m0/s1/i14+2
InChIKeyWRPGMOFUVRYGHE-LACARHOASA-N
MW296.34 g/mol
LogP1.36
Rot. Bonds4

About methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate

methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate (PubChem CID 10732699) has the molecular formula C15H22N2O4 and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID10732699
Molecular FormulaC15H22N2O4
Molecular Weight296.34 g/mol
Exact Mass296.16
IUPAC Namemethyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@H](O)[C@@H](N[14C](=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)17-14(20)16-11(12(18)13(19)21-4)10-8-6-5-7-9-10/h5-9,11-12,18H,1-4H3,(H2,16,17,20)/t11-,12+/m0/s1/i14+2
InChIKeyWRPGMOFUVRYGHE-LACARHOASA-N
XLogP1.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252
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methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl (2R)-3-[benzoyl(methyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163550251
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74420495

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate (CID 10732699) is methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate is COC(=O)[C@H](O)[C@@H](N[14C](=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate?
The InChIKey is WRPGMOFUVRYGHE-LACARHOASA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)17-14(20)16-11(12(18)13(19)21-4)10-8-6-5-7-9-10/h5-9,11-12,18H,1-4H3,(H2,16,17,20)/t11-,12+/m0/s1/i14+2.
What are the key properties of methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate?
methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate has a molecular weight of 296.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10732699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).