(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid

C11H20N2O5 — CID 146684677

IUPAC(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-3-7(2)9(10(16)17)13-11(18)12-6-4-5-8(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7-,9-/m0/s1
InChIKeyWVJSFRYGZMBJOD-CBAPKCEASA-N
MW260.29 g/mol
LogP0.65
Rot. Bonds8

About (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid

(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 146684677) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
PubChem CID146684677
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-3-7(2)9(10(16)17)13-11(18)12-6-4-5-8(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7-,9-/m0/s1
InChIKeyWVJSFRYGZMBJOD-CBAPKCEASA-N
XLogP0.65
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 54958611
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid (CID 146684677) is (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCCC(=O)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is WVJSFRYGZMBJOD-CBAPKCEASA-N. The full InChI is InChI=1S/C11H20N2O5/c1-3-7(2)9(10(16)17)13-11(18)12-6-4-5-8(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 146684677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).