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

C11H22N2O8 — CID 102123541

IUPAC(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
SMILESNC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6-,7+,9+,10-/m0/s1
InChIKeyVPRLICVDSGMIKO-ATRYVNFQSA-N
MW310.30 g/mol
LogP-4.27
Rot. Bonds11

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

(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid (PubChem CID 102123541) has the molecular formula C11H22N2O8 and a molecular weight of 310.30 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
PubChem CID102123541
Molecular FormulaC11H22N2O8
Molecular Weight310.30 g/mol
Exact Mass310.14
IUPAC Name(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
SMILESNC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6-,7+,9+,10-/m0/s1
InChIKeyVPRLICVDSGMIKO-ATRYVNFQSA-N
XLogP-4.27
TPSA193.57 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.30
LogP ≤ 5-4.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
CID 102123543
(2S)-2-(2,3,4,5-tetrahydroxypentylamino)pentanedioic acid
CID 54012869
3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
CID 21427717
(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
CID 21134302
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 91597502
(2S)-5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid
CID 173018934
5-amino-2-[(1-carboxy-4-hydroxybutyl)carbamoylamino]-5-oxopentanoic acid
CID 123228019
5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid
CID 174327511
(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
CID 6453601
5-amino-2-(3-aminoprop-2-enylamino)-5-oxopentanoic acid
CID 174425999

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid (CID 102123541) is (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid is NC(=O)CC[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)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
The InChIKey is VPRLICVDSGMIKO-ATRYVNFQSA-N. The full InChI is InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6-,7+,9+,10-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid has a molecular weight of 310.30 g/mol, XLogP of -4.27, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid is sourced from PubChem (CID 102123541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).