(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid

C10H18N2O3 — CID 2025663

IUPAC(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid
SMILESC=CCNC(=O)N[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C10H18N2O3/c1-4-6-11-10(15)12-8(9(13)14)7(3)5-2/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1
InChIKeyGNIYMSDHUQCLQC-SFYZADRCSA-N
MW214.26 g/mol
LogP0.97
Rot. Bonds6

About (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid

(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid (PubChem CID 2025663) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid
PubChem CID2025663
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid
SMILESC=CCNC(=O)N[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C10H18N2O3/c1-4-6-11-10(15)12-8(9(13)14)7(3)5-2/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1
InChIKeyGNIYMSDHUQCLQC-SFYZADRCSA-N
XLogP0.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid (CID 2025663) is (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid is C=CCNC(=O)N[C@H](C(=O)O)[C@H](C)CC.
What is the InChIKey of (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid?
The InChIKey is GNIYMSDHUQCLQC-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-6-11-10(15)12-8(9(13)14)7(3)5-2/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid?
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 2025663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).