(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate

C10H17N2O3- — CID 2025662

IUPAC(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
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)/p-1/t7-,8+/m1/s1
InChIKeyGNIYMSDHUQCLQC-SFYZADRCSA-M
MW213.26 g/mol
LogP-0.36
Rot. Bonds6

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

(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate (PubChem CID 2025662) has the molecular formula C10H17N2O3- and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
PubChem CID2025662
Molecular FormulaC10H17N2O3-
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Name(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
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)/p-1/t7-,8+/m1/s1
InChIKeyGNIYMSDHUQCLQC-SFYZADRCSA-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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Related Compounds

ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
CID 7680728
2-(2-hydroxypropanoylamino)-3-methylpentanoate
CID 156738738
(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
CID 86308194
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
CID 97038427
(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
CID 2000260

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate?
The IUPAC name of (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate (CID 2025662) is (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate.
What is the SMILES notation for (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate?
The canonical SMILES for (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate 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)pentanoate?
The InChIKey is GNIYMSDHUQCLQC-SFYZADRCSA-M. 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)/p-1/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate?
(2S,3R)-3-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,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate is sourced from PubChem (CID 2025662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).