(2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride

C12H19ClN2O2S — CID 154914680

IUPAC(2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride
SMILESCc1ccc(CN(C(=O)[C@@H](N)CO)C2CC2)s1.Cl
InChIInChI=1S/C12H18N2O2S.ClH/c1-8-2-5-10(17-8)6-14(9-3-4-9)12(16)11(13)7-15;/h2,5,9,11,15H,3-4,6-7,13H2,1H3;1H/t11-;/m0./s1
InChIKeyCPFMSIPFFBLXMD-MERQFXBCSA-N
MW290.82 g/mol
LogP1.29
Rot. Bonds5

About (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride

(2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride (PubChem CID 154914680) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride
PubChem CID154914680
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride
SMILESCc1ccc(CN(C(=O)[C@@H](N)CO)C2CC2)s1.Cl
InChIInChI=1S/C12H18N2O2S.ClH/c1-8-2-5-10(17-8)6-14(9-3-4-9)12(16)11(13)7-15;/h2,5,9,11,15H,3-4,6-7,13H2,1H3;1H/t11-;/m0./s1
InChIKeyCPFMSIPFFBLXMD-MERQFXBCSA-N
XLogP1.29
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride (CID 154914680) is (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride is Cc1ccc(CN(C(=O)[C@@H](N)CO)C2CC2)s1.Cl.
What is the InChIKey of (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride?
The InChIKey is CPFMSIPFFBLXMD-MERQFXBCSA-N. The full InChI is InChI=1S/C12H18N2O2S.ClH/c1-8-2-5-10(17-8)6-14(9-3-4-9)12(16)11(13)7-15;/h2,5,9,11,15H,3-4,6-7,13H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride?
(2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride has a molecular weight of 290.82 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclopropyl-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]propanamide;hydrochloride is sourced from PubChem (CID 154914680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).