(E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid

C8H15NO2S — CID 103268340

IUPAC(E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid
SMILESCCC(CSC)N/C=C/C(=O)O
InChIInChI=1S/C8H15NO2S/c1-3-7(6-12-2)9-5-4-8(10)11/h4-5,7,9H,3,6H2,1-2H3,(H,10,11)/b5-4+
InChIKeyIERNRSQFMHLXNO-SNAWJCMRSA-N
MW189.28 g/mol
LogP1.32
Rot. Bonds6

About (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid

(E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid (PubChem CID 103268340) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid
PubChem CID103268340
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid
SMILESCCC(CSC)N/C=C/C(=O)O
InChIInChI=1S/C8H15NO2S/c1-3-7(6-12-2)9-5-4-8(10)11/h4-5,7,9H,3,6H2,1-2H3,(H,10,11)/b5-4+
InChIKeyIERNRSQFMHLXNO-SNAWJCMRSA-N
XLogP1.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
CID 114899029
3-(ethylamino)prop-2-enoic acid
CID 87091440
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
(2S)-2-amino-4-methyl-N-(1-methylsulfanylbutan-2-yl)pentanamide
CID 103951305
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161
4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
CID 103267119
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
CID 103245347
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid (CID 103268340) is (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid is CCC(CSC)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid?
The InChIKey is IERNRSQFMHLXNO-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-7(6-12-2)9-5-4-8(10)11/h4-5,7,9H,3,6H2,1-2H3,(H,10,11)/b5-4+.
What are the key properties of (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid?
(E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid has a molecular weight of 189.28 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 103268340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).