(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid

C10H20N2O3S — CID 107567041

IUPAC(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)NCCCSC)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-3-5-8(9(13)14)12-10(15)11-6-4-7-16-2/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKeyQNHMWOPREGAAMJ-MRVPVSSYSA-N
MW248.35 g/mol
LogP1.29
Rot. Bonds8

About (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid

(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid (PubChem CID 107567041) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
PubChem CID107567041
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)NCCCSC)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-3-5-8(9(13)14)12-10(15)11-6-4-7-16-2/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKeyQNHMWOPREGAAMJ-MRVPVSSYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
CID 114126333
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
The IUPAC name of (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid (CID 107567041) is (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid is CCC[C@@H](NC(=O)NCCCSC)C(=O)O.
What is the InChIKey of (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
The InChIKey is QNHMWOPREGAAMJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-3-5-8(9(13)14)12-10(15)11-6-4-7-16-2/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1.
What are the key properties of (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid has a molecular weight of 248.35 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107567041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).