(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

C15H20N2O6 — CID 124542605

IUPAC(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C15H20N2O6/c1-9(13(19)17-12(10(2)18)14(20)21)16-15(22)23-8-11-6-4-3-5-7-11/h3-7,9-10,12,18H,8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)/t9-,10+,12+/m0/s1
InChIKeyONSJKBWEYSPLAL-HOSYDEDBSA-N
MW324.33 g/mol
LogP0.25
Rot. Bonds7

About (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (PubChem CID 124542605) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
PubChem CID124542605
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C15H20N2O6/c1-9(13(19)17-12(10(2)18)14(20)21)16-15(22)23-8-11-6-4-3-5-7-11/h3-7,9-10,12,18H,8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)/t9-,10+,12+/m0/s1
InChIKeyONSJKBWEYSPLAL-HOSYDEDBSA-N
XLogP0.25
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid with MolForge

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Related Compounds

benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
(2S,3R)-2-[(2-benzylphenyl)methoxycarbonylamino]-3-hydroxybutanoic acid
CID 163210278
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (CID 124542605) is (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The InChIKey is ONSJKBWEYSPLAL-HOSYDEDBSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-9(13(19)17-12(10(2)18)14(20)21)16-15(22)23-8-11-6-4-3-5-7-11/h3-7,9-10,12,18H,8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)/t9-,10+,12+/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid has a molecular weight of 324.33 g/mol, XLogP of 0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 124542605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).