(3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid

C20H30N2O5S — CID 10364252

IUPAC(3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)O
InChIInChI=1S/C20H30N2O5S/c1-12(2)9-15(17(28)11-18(23)24)19(25)22-16(20(26)21-3)10-13-5-7-14(27-4)8-6-13/h5-8,12,15-17,28H,9-11H2,1-4H3,(H,21,26)(H,22,25)(H,23,24)/t15-,16+,17+/m1/s1
InChIKeyVPJAVANMJXMGDB-IKGGRYGDSA-N
MW410.54 g/mol
LogP1.90
Rot. Bonds11

About (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid

(3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid (PubChem CID 10364252) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid
PubChem CID10364252
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name(3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)O
InChIInChI=1S/C20H30N2O5S/c1-12(2)9-15(17(28)11-18(23)24)19(25)22-16(20(26)21-3)10-13-5-7-14(27-4)8-6-13/h5-8,12,15-17,28H,9-11H2,1-4H3,(H,21,26)(H,22,25)(H,23,24)/t15-,16+,17+/m1/s1
InChIKeyVPJAVANMJXMGDB-IKGGRYGDSA-N
XLogP1.90
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.90
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 (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid?
The IUPAC name of (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid (CID 10364252) is (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid?
The canonical SMILES for (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)O.
What is the InChIKey of (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid?
The InChIKey is VPJAVANMJXMGDB-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-12(2)9-15(17(28)11-18(23)24)19(25)22-16(20(26)21-3)10-13-5-7-14(27-4)8-6-13/h5-8,12,15-17,28H,9-11H2,1-4H3,(H,21,26)(H,22,25)(H,23,24)/t15-,16+,17+/m1/s1.
What are the key properties of (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid?
(3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid has a molecular weight of 410.54 g/mol, XLogP of 1.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoic acid is sourced from PubChem (CID 10364252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).