2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide

C18H28N4O3S — CID 134827814

IUPAC2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide
SMILESCNC(=O)[C@H](CSCC(CN(C)C)C(=O)Nc1ccccc1)NC(C)=O
InChIInChI=1S/C18H28N4O3S/c1-13(23)20-16(18(25)19-2)12-26-11-14(10-22(3)4)17(24)21-15-8-6-5-7-9-15/h5-9,14,16H,10-12H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)/t14?,16-/m0/s1
InChIKeyILXYQTSTHJJNQW-WMCAAGNKSA-N
MW380.51 g/mol
LogP0.79
Rot. Bonds10

About 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide

2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide (PubChem CID 134827814) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide
PubChem CID134827814
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide
SMILESCNC(=O)[C@H](CSCC(CN(C)C)C(=O)Nc1ccccc1)NC(C)=O
InChIInChI=1S/C18H28N4O3S/c1-13(23)20-16(18(25)19-2)12-26-11-14(10-22(3)4)17(24)21-15-8-6-5-7-9-15/h5-9,14,16H,10-12H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)/t14?,16-/m0/s1
InChIKeyILXYQTSTHJJNQW-WMCAAGNKSA-N
XLogP0.79
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide
CID 561919
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
(2R)-2-acetamido-N-methyl-3-nitrososulfanylpropanamide
CID 89275978
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
(2R)-2-acetamido-N-[3-[[2-(dimethylamino)acetyl]amino]phenyl]butanamide
CID 131922859
2-(carboxymethylamino)acetic acid;2-ethyl-N-phenylbutanamide
CID 67945076
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide?
The IUPAC name of 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide (CID 134827814) is 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide.
What is the SMILES notation for 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide?
The canonical SMILES for 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide is CNC(=O)[C@H](CSCC(CN(C)C)C(=O)Nc1ccccc1)NC(C)=O.
What is the InChIKey of 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide?
The InChIKey is ILXYQTSTHJJNQW-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-13(23)20-16(18(25)19-2)12-26-11-14(10-22(3)4)17(24)21-15-8-6-5-7-9-15/h5-9,14,16H,10-12H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)/t14?,16-/m0/s1.
What are the key properties of 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide?
2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide has a molecular weight of 380.51 g/mol, XLogP of 0.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylmethyl]-3-(dimethylamino)-N-phenylpropanamide is sourced from PubChem (CID 134827814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).