(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid

C16H16BrNO3S — CID 119366912

IUPAC(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCc1cc(Br)cs1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16BrNO3S/c17-12-9-13(22-10-12)6-7-15(19)18-14(16(20)21)8-11-4-2-1-3-5-11/h1-5,9-10,14H,6-8H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyXZWOKTLJGLISMX-CQSZACIVSA-N
MW382.28 g/mol
LogP3.26
Rot. Bonds7

About (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid

(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 119366912) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID119366912
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCc1cc(Br)cs1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16BrNO3S/c17-12-9-13(22-10-12)6-7-15(19)18-14(16(20)21)8-11-4-2-1-3-5-11/h1-5,9-10,14H,6-8H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyXZWOKTLJGLISMX-CQSZACIVSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
3-(4-bromothiophen-2-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 131963103
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
(2S)-2-[3-(3-oxo-1,2-oxazol-5-yl)propanoylamino]-3-phenylpropanoic acid
CID 91636881
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid (CID 119366912) is (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid is O=C(CCc1cc(Br)cs1)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is XZWOKTLJGLISMX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c17-12-9-13(22-10-12)6-7-15(19)18-14(16(20)21)8-11-4-2-1-3-5-11/h1-5,9-10,14H,6-8H2,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 382.28 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).