(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide

C14H20IN3O2 — CID 82961519

IUPAC(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1cc(I)ccc1NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H20IN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-11-5-4-10(15)6-9(11)3/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyVXEQIPBMLSNMEY-ZDUSSCGKSA-N
MW389.24 g/mol
LogP1.64
Rot. Bonds5

About (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82961519) has the molecular formula C14H20IN3O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82961519
Molecular FormulaC14H20IN3O2
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC Name(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1cc(I)ccc1NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H20IN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-11-5-4-10(15)6-9(11)3/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyVXEQIPBMLSNMEY-ZDUSSCGKSA-N
XLogP1.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 51.64
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

4-amino-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 81075652
(2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 102695315
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
N-(4-iodo-2-methylphenyl)-2-methylbutanamide
CID 46511135
(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119268231
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
CID 107574189
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
2-amino-N-(4-iodo-2-methylphenyl)butanediamide;hydrochloride
CID 119955707
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119271120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide (CID 82961519) is (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide is Cc1cc(I)ccc1NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is VXEQIPBMLSNMEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20IN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-11-5-4-10(15)6-9(11)3/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 389.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82961519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).