(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid

C10H20N2O4 — CID 104965712

IUPAC(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
SMILESCCCCCNC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H20N2O4/c1-3-4-5-6-11-10(16)12-8(7(2)13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)/t7-,8+/m1/s1
InChIKeyZWULCMNYFGADMT-SFYZADRCSA-N
MW232.28 g/mol
LogP0.31
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid (PubChem CID 104965712) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
PubChem CID104965712
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
SMILESCCCCCNC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H20N2O4/c1-3-4-5-6-11-10(16)12-8(7(2)13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)/t7-,8+/m1/s1
InChIKeyZWULCMNYFGADMT-SFYZADRCSA-N
XLogP0.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135
1-hexyl-3-propan-2-ylurea
CID 23264656

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid (CID 104965712) is (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid is CCCCCNC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid?
The InChIKey is ZWULCMNYFGADMT-SFYZADRCSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-3-4-5-6-11-10(16)12-8(7(2)13)9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104965712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).