methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H22N2O5 — CID 124667920

IUPACmethyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cccc(N)c1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-11(13(19)21-4)12(18)9-6-5-7-10(16)8-9/h5-8,11-12,18H,16H2,1-4H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyNSDGLTINGBHTEY-RYUDHWBXSA-N
MW310.35 g/mol
LogP1.37
Rot. Bonds4

About methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 124667920) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID124667920
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namemethyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cccc(N)c1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-11(13(19)21-4)12(18)9-6-5-7-10(16)8-9/h5-8,11-12,18H,16H2,1-4H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyNSDGLTINGBHTEY-RYUDHWBXSA-N
XLogP1.37
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74420495
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3S)-4-(3-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90878773
methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate
CID 106590886
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 124667920) is methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cccc(N)c1.
What is the InChIKey of methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NSDGLTINGBHTEY-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-11(13(19)21-4)12(18)9-6-5-7-10(16)8-9/h5-8,11-12,18H,16H2,1-4H3,(H,17,20)/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 310.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 124667920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).