(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid

C12H21NO4 — CID 119360508

IUPAC(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid
SMILESC=CCCOC(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-17-9(4)11(14)13-10(8(2)3)12(15)16/h5,8-10H,1,6-7H2,2-4H3,(H,13,14)(H,15,16)/t9?,10-/m0/s1
InChIKeyAQPASZMEPREPCD-AXDSSHIGSA-N
MW243.30 g/mol
LogP1.19
Rot. Bonds8

About (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid

(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid (PubChem CID 119360508) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid
PubChem CID119360508
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid
SMILESC=CCCOC(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-17-9(4)11(14)13-10(8(2)3)12(15)16/h5,8-10H,1,6-7H2,2-4H3,(H,13,14)(H,15,16)/t9?,10-/m0/s1
InChIKeyAQPASZMEPREPCD-AXDSSHIGSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-but-3-enoxypropanoylamino)propanoic acid
CID 103791004
2-but-3-enoxypropanoic acid
CID 43128770
2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid
CID 119213547
N-[(2S)-1-aminopropan-2-yl]-2-but-3-enoxypropanamide;hydrochloride
CID 120506512
N-(1-amino-4-methylpentan-2-yl)-2-but-3-enoxypropanamide
CID 119588761
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid
CID 119194057
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-but-3-enoxy-N-[2-(methylamino)propyl]propanamide
CID 120828523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid (CID 119360508) is (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid is C=CCCOC(C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid?
The InChIKey is AQPASZMEPREPCD-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-7-17-9(4)11(14)13-10(8(2)3)12(15)16/h5,8-10H,1,6-7H2,2-4H3,(H,13,14)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid?
(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 119360508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).