(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid

C14H19BrN2O4S — CID 119193926

IUPAC(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H19BrN2O4S/c1-4-7(2)11(14(20)21)17-12(18)8(3)16-13(19)9-5-6-10(15)22-9/h5-8,11H,4H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t7-,8?,11-/m0/s1
InChIKeyCPMXQGIOBAFZBU-OIWJFHFHSA-N
MW391.29 g/mol
LogP2.24
Rot. Bonds7

About (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid

(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 119193926) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
PubChem CID119193926
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H19BrN2O4S/c1-4-7(2)11(14(20)21)17-12(18)8(3)16-13(19)9-5-6-10(15)22-9/h5-8,11H,4H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t7-,8?,11-/m0/s1
InChIKeyCPMXQGIOBAFZBU-OIWJFHFHSA-N
XLogP2.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid
CID 119212149
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
CID 95778028
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119212029
5-bromo-N-[1-[3-(2-methylpropoxy)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55865383
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid (CID 119193926) is (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)NC(=O)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is CPMXQGIOBAFZBU-OIWJFHFHSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-4-7(2)11(14(20)21)17-12(18)8(3)16-13(19)9-5-6-10(15)22-9/h5-8,11H,4H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t7-,8?,11-/m0/s1.
What are the key properties of (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 391.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119193926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).