(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid

C13H17NO5 — CID 76960503

IUPAC(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
SMILESC[C@H](N)[C@H](O)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H13NO.C4H4O4/c1-7(10)9(11)8-5-3-2-4-6-8;5-3(6)1-2-4(7)8/h2-7,9,11H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t7-,9-;/m0./s1
InChIKeyPMRCIPUNYJFMII-LBTDPVFMSA-N
MW267.28 g/mol
LogP0.78
Rot. Bonds4

About (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid

(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid (PubChem CID 76960503) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
PubChem CID76960503
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
SMILESC[C@H](N)[C@H](O)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H13NO.C4H4O4/c1-7(10)9(11)8-5-3-2-4-6-8;5-3(6)1-2-4(7)8/h2-7,9,11H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t7-,9-;/m0./s1
InChIKeyPMRCIPUNYJFMII-LBTDPVFMSA-N
XLogP0.78
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(1S,2R)-2-amino-1-phenylpropan-1-ol;formic acid
CID 118541105
(1S,2R)-2-amino-1-phenylpropan-1-ol;benzene-1,2-dicarboxamide
CID 174804503
(2R)-2-[amino(methyl)amino]-1,2-diphenylethanol;(Z)-but-2-enedioic acid
CID 161238687
(1S,2R)-2-amino-1-phenylpropan-1-ol;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 69186898
acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide
CID 165079516
(1S,2S)-2-amino-3,3,3-trideuterio-1-phenylpropan-1-ol;hydrochloride
CID 76974285
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
(1S,2R)-2-amino-1-(4-propan-2-ylphenyl)propan-1-ol
CID 28743945
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
CID 87746936
(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide
CID 174827911

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid?
The IUPAC name of (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid (CID 76960503) is (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid is C[C@H](N)[C@H](O)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid?
The InChIKey is PMRCIPUNYJFMII-LBTDPVFMSA-N. The full InChI is InChI=1S/C9H13NO.C4H4O4/c1-7(10)9(11)8-5-3-2-4-6-8;5-3(6)1-2-4(7)8/h2-7,9,11H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t7-,9-;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid?
(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid has a molecular weight of 267.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 76960503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).