(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid

C13H17IN2O3 — CID 61184651

IUPAC(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,11-/m0/s1
InChIKeyWTQCMEVVVCGPCH-LYNSQETBSA-N
MW376.19 g/mol
LogP2.91
Rot. Bonds5

About (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61184651) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61184651
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,11-/m0/s1
InChIKeyWTQCMEVVVCGPCH-LYNSQETBSA-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

(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209878
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid
CID 4870797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid (CID 61184651) is (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Nc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is WTQCMEVVVCGPCH-LYNSQETBSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-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]-3-methylpentanoic acid is sourced from PubChem (CID 61184651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).