(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid

C15H19NO7 — CID 174357096

IUPAC(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid
SMILESO=C(CN[C@H](Cc1ccccc1)C(=O)O)C[C@H](O)C(O)C(=O)O
InChIInChI=1S/C15H19NO7/c17-10(7-12(18)13(19)15(22)23)8-16-11(14(20)21)6-9-4-2-1-3-5-9/h1-5,11-13,16,18-19H,6-8H2,(H,20,21)(H,22,23)/t11-,12+,13?/m1/s1
InChIKeyINQHRBMJGGJFBJ-OJRHAOMCSA-N
MW325.32 g/mol
LogP-0.96
Rot. Bonds10

About (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid

(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid (PubChem CID 174357096) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid
PubChem CID174357096
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid
SMILESO=C(CN[C@H](Cc1ccccc1)C(=O)O)C[C@H](O)C(O)C(=O)O
InChIInChI=1S/C15H19NO7/c17-10(7-12(18)13(19)15(22)23)8-16-11(14(20)21)6-9-4-2-1-3-5-9/h1-5,11-13,16,18-19H,6-8H2,(H,20,21)(H,22,23)/t11-,12+,13?/m1/s1
InChIKeyINQHRBMJGGJFBJ-OJRHAOMCSA-N
XLogP-0.96
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-hydroxy-5-oxohexanoic acid
CID 146249457
(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
CID 101371035
3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 21126142
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-2-[(2-methyl-4-phenylbutyl)amino]-3-phenylpropanoic acid
CID 120511517

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid?
The IUPAC name of (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid (CID 174357096) is (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid.
What is the SMILES notation for (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid?
The canonical SMILES for (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid is O=C(CN[C@H](Cc1ccccc1)C(=O)O)C[C@H](O)C(O)C(=O)O.
What is the InChIKey of (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid?
The InChIKey is INQHRBMJGGJFBJ-OJRHAOMCSA-N. The full InChI is InChI=1S/C15H19NO7/c17-10(7-12(18)13(19)15(22)23)8-16-11(14(20)21)6-9-4-2-1-3-5-9/h1-5,11-13,16,18-19H,6-8H2,(H,20,21)(H,22,23)/t11-,12+,13?/m1/s1.
What are the key properties of (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid?
(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid has a molecular weight of 325.32 g/mol, XLogP of -0.96, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid is sourced from PubChem (CID 174357096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).