(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

C14H19IN2O3 — CID 122099851

IUPAC(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C14H19IN2O3/c1-3-9(2)13(14(19)20)16-8-12(18)17-11-7-5-4-6-10(11)15/h4-7,9,13,16H,3,8H2,1-2H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyQIWRTZUSCWRIAK-ZANVPECISA-N
MW390.22 g/mol
LogP2.32
Rot. Bonds7

About (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099851) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099851
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Name(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C14H19IN2O3/c1-3-9(2)13(14(19)20)16-8-12(18)17-11-7-5-4-6-10(11)15/h4-7,9,13,16H,3,8H2,1-2H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyQIWRTZUSCWRIAK-ZANVPECISA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)ethyl]amino]pentanoic acid
CID 122099893
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
CID 122099830
(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099909
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769
N-(2-iodophenyl)-2-propan-2-yloxyacetamide
CID 47416512
2-acetamido-N-(2-iodophenyl)acetamide
CID 60635742
2-[[(1S)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(2-iodophenyl)acetamide
CID 41378344
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099863
(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
CID 3128931

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099851) is (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is QIWRTZUSCWRIAK-ZANVPECISA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-3-9(2)13(14(19)20)16-8-12(18)17-11-7-5-4-6-10(11)15/h4-7,9,13,16H,3,8H2,1-2H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 390.22 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).