(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid

C10H13BrN2O4S — CID 114007343

IUPAC(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c1-13(4-7-2-6(11)5-18-7)10(17)12-3-8(14)9(15)16/h2,5,8,14H,3-4H2,1H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyQWZRKKGDQXIDBY-QMMMGPOBSA-N
MW337.20 g/mol
LogP1.10
Rot. Bonds5

About (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 114007343) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID114007343
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c1-13(4-7-2-6(11)5-18-7)10(17)12-3-8(14)9(15)16/h2,5,8,14H,3-4H2,1H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyQWZRKKGDQXIDBY-QMMMGPOBSA-N
XLogP1.10
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 45832104
3-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid
CID 54984333
4-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 54984334
2-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 54984381
2-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid
CID 54984383
2-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 54984430
3-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 54984431
2-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 54984432
(2S)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid
CID 54984527
(2S)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 54984575
2-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 54984622
2-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 54984623

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid (CID 114007343) is (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid is CN(Cc1cc(Br)cs1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is QWZRKKGDQXIDBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-13(4-7-2-6(11)5-18-7)10(17)12-3-8(14)9(15)16/h2,5,8,14H,3-4H2,1H3,(H,12,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 337.20 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114007343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).