(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid

C11H19NO3 — CID 94547326

IUPAC(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
SMILESC=CCCC(=O)N[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C11H19NO3/c1-4-6-7-9(13)12-10(11(14)15)8(3)5-2/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)/t8-,10+/m1/s1
InChIKeyNTJRSUCGNYCBNO-SCZZXKLOSA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds7

About (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid

(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid (PubChem CID 94547326) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
PubChem CID94547326
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
SMILESC=CCCC(=O)N[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C11H19NO3/c1-4-6-7-9(13)12-10(11(14)15)8(3)5-2/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)/t8-,10+/m1/s1
InChIKeyNTJRSUCGNYCBNO-SCZZXKLOSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid (CID 94547326) is (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid is C=CCCC(=O)N[C@H](C(=O)O)[C@H](C)CC.
What is the InChIKey of (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid?
The InChIKey is NTJRSUCGNYCBNO-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-6-7-9(13)12-10(11(14)15)8(3)5-2/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid?
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid is sourced from PubChem (CID 94547326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).