(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid

C10H20N2O8 — CID 102123543

IUPAC(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
SMILESNC(=O)C[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H20N2O8/c11-7(16)1-4(10(19)20)12-2-5(14)8(17)9(18)6(15)3-13/h4-6,8-9,12-15,17-18H,1-3H2,(H2,11,16)(H,19,20)/t4-,5+,6+,8+,9+/m0/s1
InChIKeyPLEDPSZFNFQPOG-CDNNUPQJSA-N
MW296.28 g/mol
LogP-4.66
Rot. Bonds10

About (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid

(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid (PubChem CID 102123543) has the molecular formula C10H20N2O8 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
PubChem CID102123543
Molecular FormulaC10H20N2O8
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
SMILESNC(=O)C[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H20N2O8/c11-7(16)1-4(10(19)20)12-2-5(14)8(17)9(18)6(15)3-13/h4-6,8-9,12-15,17-18H,1-3H2,(H2,11,16)(H,19,20)/t4-,5+,6+,8+,9+/m0/s1
InChIKeyPLEDPSZFNFQPOG-CDNNUPQJSA-N
XLogP-4.66
TPSA193.57 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.28
LogP ≤ 5-4.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid with MolForge

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Related Compounds

3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
CID 21427717
(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 102123541
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
(2S)-2-(2,3,4,5-tetrahydroxypentylamino)pentanedioic acid
CID 54012869
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
CID 78061847
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
CID 141052833
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid (CID 102123543) is (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid is NC(=O)C[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid?
The InChIKey is PLEDPSZFNFQPOG-CDNNUPQJSA-N. The full InChI is InChI=1S/C10H20N2O8/c11-7(16)1-4(10(19)20)12-2-5(14)8(17)9(18)6(15)3-13/h4-6,8-9,12-15,17-18H,1-3H2,(H2,11,16)(H,19,20)/t4-,5+,6+,8+,9+/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid has a molecular weight of 296.28 g/mol, XLogP of -4.66, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid is sourced from PubChem (CID 102123543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).