(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid

C13H17IN2O3 — CID 61184112

IUPAC(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-5-3-9(14)4-6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyHOKBBCNUVRWBED-NSHDSACASA-N
MW376.19 g/mol
LogP2.91
Rot. Bonds5

About (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61184112) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61184112
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-5-3-9(14)4-6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyHOKBBCNUVRWBED-NSHDSACASA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.91
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)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085093
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2R)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-methylpentanoic acid
CID 78976000
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid (CID 61184112) is (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is HOKBBCNUVRWBED-NSHDSACASA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-5-3-9(14)4-6-10/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 376.19 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).