(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid

C13H22N2O3S — CID 137350065

IUPAC(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid
SMILESCCC[C@H](NC[C@@H](O)[C@@H](N)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-2-4-11(13(17)18)15-8-12(16)10(14)7-9-5-3-6-19-9/h3,5-6,10-12,15-16H,2,4,7-8,14H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeySBDMCSLKBJNTHB-SDDRHHMPSA-N
MW286.40 g/mol
LogP0.82
Rot. Bonds9

About (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid

(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid (PubChem CID 137350065) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid
PubChem CID137350065
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid
SMILESCCC[C@H](NC[C@@H](O)[C@@H](N)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-2-4-11(13(17)18)15-8-12(16)10(14)7-9-5-3-6-19-9/h3,5-6,10-12,15-16H,2,4,7-8,14H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeySBDMCSLKBJNTHB-SDDRHHMPSA-N
XLogP0.82
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid (CID 137350065) is (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid is CCC[C@H](NC[C@@H](O)[C@@H](N)Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid?
The InChIKey is SBDMCSLKBJNTHB-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-4-11(13(17)18)15-8-12(16)10(14)7-9-5-3-6-19-9/h3,5-6,10-12,15-16H,2,4,7-8,14H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid?
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid has a molecular weight of 286.40 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]amino]pentanoic acid is sourced from PubChem (CID 137350065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).