(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate

C10H17N2O3- — CID 2021272

IUPAC(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
SMILESC=CCNC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C10H18N2O3/c1-4-5-11-10(15)12-8(9(13)14)6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/p-1/t8-/m0/s1
InChIKeyDJPGIIHWHQQUIA-QMMMGPOBSA-M
MW213.26 g/mol
LogP-0.36
Rot. Bonds6

About (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate

(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate (PubChem CID 2021272) has the molecular formula C10H17N2O3- and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate.

Molecular Properties

Compound Name(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
PubChem CID2021272
Molecular FormulaC10H17N2O3-
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Name(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
SMILESC=CCNC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C10H18N2O3/c1-4-5-11-10(15)12-8(9(13)14)6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/p-1/t8-/m0/s1
InChIKeyDJPGIIHWHQQUIA-QMMMGPOBSA-M
XLogP-0.36
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate?
The IUPAC name of (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate (CID 2021272) is (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate.
What is the SMILES notation for (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate?
The canonical SMILES for (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate is C=CCNC(=O)N[C@@H](CC(C)C)C(=O)[O-].
What is the InChIKey of (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate?
The InChIKey is DJPGIIHWHQQUIA-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H18N2O3/c1-4-5-11-10(15)12-8(9(13)14)6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/p-1/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate?
(2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate has a molecular weight of 213.26 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(prop-2-enylcarbamoylamino)pentanoate is sourced from PubChem (CID 2021272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).