(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide

C19H30N2O4S — CID 91327325

IUPAC(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide
SMILES[2H]C(CCC)(CCC)S(=O)(=O)C[C@](N)(C(N)=O)C(=O)c1cccc(CC)c1
InChIInChI=1S/C19H30N2O4S/c1-4-8-16(9-5-2)26(24,25)13-19(21,18(20)23)17(22)15-11-7-10-14(6-3)12-15/h7,10-12,16H,4-6,8-9,13,21H2,1-3H3,(H2,20,23)/t19-/m1/s1/i16D
InChIKeyKIFFPZQIXIJXMW-OBBDOGHPSA-N
MW383.53 g/mol
LogP2.00
Rot. Bonds11

About (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide

(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide (PubChem CID 91327325) has the molecular formula C19H30N2O4S and a molecular weight of 383.53 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide
PubChem CID91327325
Molecular FormulaC19H30N2O4S
Molecular Weight383.53 g/mol
Exact Mass383.20
IUPAC Name(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide
SMILES[2H]C(CCC)(CCC)S(=O)(=O)C[C@](N)(C(N)=O)C(=O)c1cccc(CC)c1
InChIInChI=1S/C19H30N2O4S/c1-4-8-16(9-5-2)26(24,25)13-19(21,18(20)23)17(22)15-11-7-10-14(6-3)12-15/h7,10-12,16H,4-6,8-9,13,21H2,1-3H3,(H2,20,23)/t19-/m1/s1/i16D
InChIKeyKIFFPZQIXIJXMW-OBBDOGHPSA-N
XLogP2.00
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide?
The IUPAC name of (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide (CID 91327325) is (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide is [2H]C(CCC)(CCC)S(=O)(=O)C[C@](N)(C(N)=O)C(=O)c1cccc(CC)c1.
What is the InChIKey of (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide?
The InChIKey is KIFFPZQIXIJXMW-OBBDOGHPSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-4-8-16(9-5-2)26(24,25)13-19(21,18(20)23)17(22)15-11-7-10-14(6-3)12-15/h7,10-12,16H,4-6,8-9,13,21H2,1-3H3,(H2,20,23)/t19-/m1/s1/i16D.
What are the key properties of (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide?
(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide has a molecular weight of 383.53 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide is sourced from PubChem (CID 91327325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).