(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide

C19H22N2O2S2 — CID 102043629

IUPAC(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
SMILESCC(=O)N[C@@H](CSSCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N2O2S2/c1-15(22)21-18(14-25-24-13-17-10-6-3-7-11-17)19(23)20-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1
InChIKeyDAPJYTSZYCWKMO-SFHVURJKSA-N
MW374.53 g/mol
LogP3.39
Rot. Bonds9

About (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide

(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide (PubChem CID 102043629) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
PubChem CID102043629
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
SMILESCC(=O)N[C@@H](CSSCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N2O2S2/c1-15(22)21-18(14-25-24-13-17-10-6-3-7-11-17)19(23)20-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1
InChIKeyDAPJYTSZYCWKMO-SFHVURJKSA-N
XLogP3.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
CID 102043631
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
2-acetamido-N-benzyl-3-(4-fluorophenyl)sulfanylpropanamide
CID 3441415
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
2-acetamido-N-benzyl-2-(hydroxyamino)acetamide
CID 14860703
2-acetamido-N-benzyl-4-phenylmethoxybutanamide
CID 123170982
2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4544086
(2S)-N-[(2R)-1-(benzylamino)-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-methyl-3-sulfanylpropanamide
CID 87879085
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide?
The IUPAC name of (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide (CID 102043629) is (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide?
The canonical SMILES for (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide is CC(=O)N[C@@H](CSSCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide?
The InChIKey is DAPJYTSZYCWKMO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-15(22)21-18(14-25-24-13-17-10-6-3-7-11-17)19(23)20-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1.
What are the key properties of (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide?
(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide has a molecular weight of 374.53 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide is sourced from PubChem (CID 102043629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).