(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid

C10H12INO3S — CID 79684876

IUPAC(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C10H12INO3S/c1-5(2)8(10(14)15)12-9(13)6-3-7(11)16-4-6/h3-5,8H,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyACNXJAUMCVSCBQ-QMMMGPOBSA-N
MW353.18 g/mol
LogP2.19
Rot. Bonds4

About (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 79684876) has the molecular formula C10H12INO3S and a molecular weight of 353.18 g/mol. Its IUPAC name is (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID79684876
Molecular FormulaC10H12INO3S
Molecular Weight353.18 g/mol
Exact Mass352.96
IUPAC Name(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C10H12INO3S/c1-5(2)8(10(14)15)12-9(13)6-3-7(11)16-4-6/h3-5,8H,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyACNXJAUMCVSCBQ-QMMMGPOBSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-N-propan-2-ylthiophene-3-carboxamide
CID 78949917
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 43354005
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
5-iodo-N-(3-oxopentan-2-yl)thiophene-3-carboxamide
CID 79692763
N-(1-chloro-4-methylpentan-3-yl)-5-iodothiophene-3-carboxamide
CID 106354884
5-iodo-N-(1-phenylpropan-2-yl)thiophene-3-carboxamide
CID 79692781
5-iodo-N-(4-methoxybutan-2-yl)thiophene-3-carboxamide
CID 78948996
5-iodo-N-methylthiophene-3-carboxamide
CID 78950138
5-iodo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide
CID 104854913
N-[1-(4-chlorophenyl)-2-methylpropyl]-5-iodothiophene-3-carboxamide
CID 79693410
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 79685650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid (CID 79684876) is (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1csc(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is ACNXJAUMCVSCBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12INO3S/c1-5(2)8(10(14)15)12-9(13)6-3-7(11)16-4-6/h3-5,8H,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 353.18 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 79684876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).