(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid

C9H10BrNO4S — CID 56992473

IUPAC(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](Nc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H10BrNO4S/c10-6-2-3-7(16-6)11-5(9(14)15)1-4-8(12)13/h2-3,5,11H,1,4H2,(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyXFKGZWJYZGFCFZ-YFKPBYRVSA-N
MW308.15 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid

(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid (PubChem CID 56992473) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid
PubChem CID56992473
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](Nc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H10BrNO4S/c10-6-2-3-7(16-6)11-5(9(14)15)1-4-8(12)13/h2-3,5,11H,1,4H2,(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyXFKGZWJYZGFCFZ-YFKPBYRVSA-N
XLogP2.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid
CID 115220505
5-amino-2-[(5-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 43176070
2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
CID 78910337
(2S)-2-(bromoamino)pentanedioic acid
CID 54027690
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 80577574
5-[(5-bromothiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82010230
2-(4-ethenylanilino)pentanedioic acid
CID 175364678
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822531
6-(5-bromothiophen-2-yl)-6-hydroxyhexanoic acid
CID 61101885
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid (CID 56992473) is (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid is O=C(O)CC[C@H](Nc1ccc(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid?
The InChIKey is XFKGZWJYZGFCFZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-6-2-3-7(16-6)11-5(9(14)15)1-4-8(12)13/h2-3,5,11H,1,4H2,(H,12,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid?
(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid has a molecular weight of 308.15 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid is sourced from PubChem (CID 56992473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).