2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid

C9H17NO2S — CID 103267413

IUPAC2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CSCC)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-4-13-6-8(3)10-5-7(2)9(11)12/h8,10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyRBDPQLRMLDIEJA-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.36
Rot. Bonds7

About 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid

2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid (PubChem CID 103267413) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid
PubChem CID103267413
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CSCC)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-4-13-6-8(3)10-5-7(2)9(11)12/h8,10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyRBDPQLRMLDIEJA-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.36
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-[(1-aminoethylamino)methyl]prop-2-enoic acid
CID 175034239
2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid
CID 103250756
2-[(1-cyclopropylpropan-2-ylamino)methyl]prop-2-enoic acid
CID 103251168
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]prop-2-enoic acid
CID 103247604
2,3-dichloro-N-(1-ethylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 104869062
1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
CID 115661079
2-bromo-N-(1-ethylsulfanylpropan-2-yl)propanamide
CID 107905788
2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
CID 103242898
2-[5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 113498991
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid
CID 103245766
1-(butan-2-ylamino)-4-methylpent-4-en-2-one
CID 116556260
1-ethylsulfanyl-N-(2-propan-2-ylsulfonylethyl)propan-2-amine
CID 106724509

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid (CID 103267413) is 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid is C=C(CNC(C)CSCC)C(=O)O.
What is the InChIKey of 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid?
The InChIKey is RBDPQLRMLDIEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-13-6-8(3)10-5-7(2)9(11)12/h8,10H,2,4-6H2,1,3H3,(H,11,12).
What are the key properties of 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid?
2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103267413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).