(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid

C10H13ClN2O4S — CID 61439670

IUPAC(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H13ClN2O4S/c1-13(4-6-2-3-8(11)18-6)10(17)12-7(5-14)9(15)16/h2-3,7,14H,4-5H2,1H3,(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyWTVBGFDDQYHCNC-ZETCQYMHSA-N
MW292.74 g/mol
LogP0.99
Rot. Bonds5

About (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid (PubChem CID 61439670) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
PubChem CID61439670
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H13ClN2O4S/c1-13(4-6-2-3-8(11)18-6)10(17)12-7(5-14)9(15)16/h2-3,7,14H,4-5H2,1H3,(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyWTVBGFDDQYHCNC-ZETCQYMHSA-N
XLogP0.99
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
CID 61439625
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61414825
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 114144624
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid (CID 61439670) is (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid is CN(Cc1ccc(Cl)s1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is WTVBGFDDQYHCNC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-13(4-6-2-3-8(11)18-6)10(17)12-7(5-14)9(15)16/h2-3,7,14H,4-5H2,1H3,(H,12,17)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 292.74 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61439670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).