(2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide

C20H31N3O4S — CID 10431654

IUPAC(2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(N)=O
InChIInChI=1S/C20H31N3O4S/c1-12(2)9-15(17(28)11-18(21)24)19(25)23-16(20(26)22-3)10-13-5-7-14(27-4)8-6-13/h5-8,12,15-17,28H,9-11H2,1-4H3,(H2,21,24)(H,22,26)(H,23,25)/t15-,16+,17+/m1/s1
InChIKeyCVVQDESVICJNGB-IKGGRYGDSA-N
MW409.55 g/mol
LogP1.30
Rot. Bonds11

About (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide

(2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide (PubChem CID 10431654) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide
PubChem CID10431654
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(N)=O
InChIInChI=1S/C20H31N3O4S/c1-12(2)9-15(17(28)11-18(21)24)19(25)23-16(20(26)22-3)10-13-5-7-14(27-4)8-6-13/h5-8,12,15-17,28H,9-11H2,1-4H3,(H2,21,24)(H,22,26)(H,23,25)/t15-,16+,17+/m1/s1
InChIKeyCVVQDESVICJNGB-IKGGRYGDSA-N
XLogP1.30
TPSA110.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide?
The IUPAC name of (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide (CID 10431654) is (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide?
The canonical SMILES for (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(N)=O.
What is the InChIKey of (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide?
The InChIKey is CVVQDESVICJNGB-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-12(2)9-15(17(28)11-18(21)24)19(25)23-16(20(26)22-3)10-13-5-7-14(27-4)8-6-13/h5-8,12,15-17,28H,9-11H2,1-4H3,(H2,21,24)(H,22,26)(H,23,25)/t15-,16+,17+/m1/s1.
What are the key properties of (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide?
(2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide has a molecular weight of 409.55 g/mol, XLogP of 1.30, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-3-sulfanylpentanediamide is sourced from PubChem (CID 10431654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).