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

C16H22N2O7 — CID 132598880

IUPAC(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)O
InChIInChI=1S/C16H22N2O7/c1-9(19)12(14(21)17-13(10(2)20)15(22)23)18-16(24)25-8-11-6-4-3-5-7-11/h3-7,9-10,12-13,19-20H,8H2,1-2H3,(H,17,21)(H,18,24)(H,22,23)/t9-,10-,12+,13+/m1/s1
InChIKeyWHESIPFFAUCSPE-AAXDQBDMSA-N
MW354.36 g/mol
LogP-0.39
Rot. Bonds8

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

(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid (PubChem CID 132598880) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
PubChem CID132598880
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)O
InChIInChI=1S/C16H22N2O7/c1-9(19)12(14(21)17-13(10(2)20)15(22)23)18-16(24)25-8-11-6-4-3-5-7-11/h3-7,9-10,12-13,19-20H,8H2,1-2H3,(H,17,21)(H,18,24)(H,22,23)/t9-,10-,12+,13+/m1/s1
InChIKeyWHESIPFFAUCSPE-AAXDQBDMSA-N
XLogP-0.39
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
(2S,3R)-2-[(2-benzylphenyl)methoxycarbonylamino]-3-hydroxybutanoic acid
CID 163210278
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate
CID 20759879
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid (CID 132598880) is (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
The InChIKey is WHESIPFFAUCSPE-AAXDQBDMSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-9(19)12(14(21)17-13(10(2)20)15(22)23)18-16(24)25-8-11-6-4-3-5-7-11/h3-7,9-10,12-13,19-20H,8H2,1-2H3,(H,17,21)(H,18,24)(H,22,23)/t9-,10-,12+,13+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid has a molecular weight of 354.36 g/mol, XLogP of -0.39, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 132598880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).