(1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

C13H19NO7 — CID 118984428

IUPAC(1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESC[C@H](N)[C@H](O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H13NO.C4H6O6/c1-7(10)9(11)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-7,9,11H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-,9-;1-,2-/m01/s1
InChIKeyNCHHVLCKEUNWNJ-IOJVUJSNSA-N
MW301.30 g/mol
LogP-1.06
Rot. Bonds5

About (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

(1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 118984428) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID118984428
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name(1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESC[C@H](N)[C@H](O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H13NO.C4H6O6/c1-7(10)9(11)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-7,9,11H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-,9-;1-,2-/m01/s1
InChIKeyNCHHVLCKEUNWNJ-IOJVUJSNSA-N
XLogP-1.06
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 118984428) is (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is C[C@H](N)[C@H](O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is NCHHVLCKEUNWNJ-IOJVUJSNSA-N. The full InChI is InChI=1S/C9H13NO.C4H6O6/c1-7(10)9(11)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-7,9,11H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-,9-;1-,2-/m01/s1.
What are the key properties of (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
(1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 301.30 g/mol, XLogP of -1.06, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-phenylpropan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 118984428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).