(2S)-2-(thiophen-2-ylmethylamino)butanediamide

C9H13N3O2S — CID 151018990

IUPAC(2S)-2-(thiophen-2-ylmethylamino)butanediamide
SMILESNC(=O)C[C@H](NCc1cccs1)C(N)=O
InChIInChI=1S/C9H13N3O2S/c10-8(13)4-7(9(11)14)12-5-6-2-1-3-15-6/h1-3,7,12H,4-5H2,(H2,10,13)(H2,11,14)/t7-/m0/s1
InChIKeyLXRIBDVDSQVNIT-ZETCQYMHSA-N
MW227.29 g/mol
LogP-0.43
Rot. Bonds6

About (2S)-2-(thiophen-2-ylmethylamino)butanediamide

(2S)-2-(thiophen-2-ylmethylamino)butanediamide (PubChem CID 151018990) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is (2S)-2-(thiophen-2-ylmethylamino)butanediamide.

Molecular Properties

Compound Name(2S)-2-(thiophen-2-ylmethylamino)butanediamide
PubChem CID151018990
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name(2S)-2-(thiophen-2-ylmethylamino)butanediamide
SMILESNC(=O)C[C@H](NCc1cccs1)C(N)=O
InChIInChI=1S/C9H13N3O2S/c10-8(13)4-7(9(11)14)12-5-6-2-1-3-15-6/h1-3,7,12H,4-5H2,(H2,10,13)(H2,11,14)/t7-/m0/s1
InChIKeyLXRIBDVDSQVNIT-ZETCQYMHSA-N
XLogP-0.43
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(thiophen-2-ylmethylamino)propanamide
CID 43312177
amino-(thiophen-2-ylmethylamino)methanol
CID 138478180
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
3-phenyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 20720633
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
2-(3,4-dihydroxyphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54890942
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
2-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54891569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(thiophen-2-ylmethylamino)butanediamide?
The IUPAC name of (2S)-2-(thiophen-2-ylmethylamino)butanediamide (CID 151018990) is (2S)-2-(thiophen-2-ylmethylamino)butanediamide.
What is the SMILES notation for (2S)-2-(thiophen-2-ylmethylamino)butanediamide?
The canonical SMILES for (2S)-2-(thiophen-2-ylmethylamino)butanediamide is NC(=O)C[C@H](NCc1cccs1)C(N)=O.
What is the InChIKey of (2S)-2-(thiophen-2-ylmethylamino)butanediamide?
The InChIKey is LXRIBDVDSQVNIT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O2S/c10-8(13)4-7(9(11)14)12-5-6-2-1-3-15-6/h1-3,7,12H,4-5H2,(H2,10,13)(H2,11,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(thiophen-2-ylmethylamino)butanediamide?
(2S)-2-(thiophen-2-ylmethylamino)butanediamide has a molecular weight of 227.29 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(thiophen-2-ylmethylamino)butanediamide is sourced from PubChem (CID 151018990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).