2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid

C11H22N2O7 — CID 157157013

IUPAC2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid
SMILESCC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H22N2O7/c1-2-6(14)9(17)10(18)7(15)4-13-8(16)3-5(12)11(19)20/h5-7,9-10,14-15,17-18H,2-4,12H2,1H3,(H,13,16)(H,19,20)/t5?,6-,7+,9-,10-/m1/s1
InChIKeyCCUIGFCNHCKWFZ-CKHSKJMOSA-N
MW294.30 g/mol
LogP-3.24
Rot. Bonds9

About 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid

2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid (PubChem CID 157157013) has the molecular formula C11H22N2O7 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid
PubChem CID157157013
Molecular FormulaC11H22N2O7
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid
SMILESCC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H22N2O7/c1-2-6(14)9(17)10(18)7(15)4-13-8(16)3-5(12)11(19)20/h5-7,9-10,14-15,17-18H,2-4,12H2,1H3,(H,13,16)(H,19,20)/t5?,6-,7+,9-,10-/m1/s1
InChIKeyCCUIGFCNHCKWFZ-CKHSKJMOSA-N
XLogP-3.24
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.30
LogP ≤ 5-3.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid with MolForge

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Related Compounds

2-amino-3-(propanoylamino)propanoic acid
CID 59142099
(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid
CID 87096185
(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid
CID 134489592
(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
CID 169059714
2-amino-3-(3-aminobutanoylamino)propanoic acid
CID 123589303
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
(3R)-3-ethyl-4-oxo-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]pentanamide
CID 160566842
(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 131886463
(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
(2R)-2-ethyl-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexyl]butanediamide
CID 157255362
N-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]propanamide
CID 89219701
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid (CID 157157013) is 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid is CC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid?
The InChIKey is CCUIGFCNHCKWFZ-CKHSKJMOSA-N. The full InChI is InChI=1S/C11H22N2O7/c1-2-6(14)9(17)10(18)7(15)4-13-8(16)3-5(12)11(19)20/h5-7,9-10,14-15,17-18H,2-4,12H2,1H3,(H,13,16)(H,19,20)/t5?,6-,7+,9-,10-/m1/s1.
What are the key properties of 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid?
2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid has a molecular weight of 294.30 g/mol, XLogP of -3.24, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid is sourced from PubChem (CID 157157013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).