2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid

C14H18BrNO4S — CID 124689570

IUPAC2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid
SMILESC[C@H](C(=O)N(CC(=O)O)C1CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C14H18BrNO4S/c1-9(11-2-3-12(15)21-11)14(19)16(8-13(17)18)10-4-6-20-7-5-10/h2-3,9-10H,4-8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyNBFSHYADPUUEGN-VIFPVBQESA-N
MW376.27 g/mol
LogP2.71
Rot. Bonds5

About 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid

2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 124689570) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid
PubChem CID124689570
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid
SMILESC[C@H](C(=O)N(CC(=O)O)C1CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C14H18BrNO4S/c1-9(11-2-3-12(15)21-11)14(19)16(8-13(17)18)10-4-6-20-7-5-10/h2-3,9-10H,4-8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyNBFSHYADPUUEGN-VIFPVBQESA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-methylthiophen-2-yl)-N-(oxan-4-yl)acetamido]acetic acid
CID 119211284
2-(5-Bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid
CID 66867821
2-(5-Bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid
CID 66867822
1-[4-(5-Bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid
CID 43356100
Ethyl 2-[4-(5-bromothiophen-2-yl)butanoyl-propan-2-ylamino]acetate
CID 61022990
2-[4-(5-Bromothiophen-2-yl)butanoyl-(2-methoxyethyl)amino]acetic acid
CID 61536985
2-[4-(5-Bromothiophen-2-yl)butanoyl-methylamino]butanoic acid
CID 61817987
4-[4-(5-Bromothiophen-2-yl)butanoyl]morpholine-3-carboxylic acid
CID 65546940
(2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid
CID 66262844
2-(5-bromothiophen-2-yl)-N-(oxan-3-yl)propanamide
CID 71994844
2-(5-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylpropanamide
CID 71995037
2-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-N-methylpropanamide
CID 71995127

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid (CID 124689570) is 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid is C[C@H](C(=O)N(CC(=O)O)C1CCOCC1)c1ccc(Br)s1.
What is the InChIKey of 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is NBFSHYADPUUEGN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-9(11-2-3-12(15)21-11)14(19)16(8-13(17)18)10-4-6-20-7-5-10/h2-3,9-10H,4-8H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid?
2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 376.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 124689570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).