(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid

C12H15IN2O3 — CID 114257728

IUPAC(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(I)ccc1C)C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-3-9(11(16)17)14-12(18)15-10-6-8(13)5-4-7(10)2/h4-6,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyGSCZDYIPCICBCK-VIFPVBQESA-N
MW362.17 g/mol
LogP2.58
Rot. Bonds4

About (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid

(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 114257728) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
PubChem CID114257728
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(I)ccc1C)C(=O)O
InChIInChI=1S/C12H15IN2O3/c1-3-9(11(16)17)14-12(18)15-10-6-8(13)5-4-7(10)2/h4-6,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyGSCZDYIPCICBCK-VIFPVBQESA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
CID 114260779
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 114257128
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61243704
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
CID 107605873
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
N-(4-iodo-2-methylphenyl)-2-methylbutanamide
CID 46511135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid (CID 114257728) is (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid is CC[C@H](NC(=O)Nc1cc(I)ccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is GSCZDYIPCICBCK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-3-9(11(16)17)14-12(18)15-10-6-8(13)5-4-7(10)2/h4-6,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid?
(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 362.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114257728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).