(2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid

C21H32N2O4S — CID 10549442

IUPAC(2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccccc1)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H32N2O4S/c1-13(2)12-15(16(20(26)27)28-14-10-8-7-9-11-14)18(24)23-17(19(25)22-6)21(3,4)5/h7-11,13,15-17H,12H2,1-6H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+,17-/m1/s1
InChIKeyHFFGTEXQUGEWAY-IXDOHACOSA-N
MW408.56 g/mol
LogP3.17
Rot. Bonds9

About (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid

(2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid (PubChem CID 10549442) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid
PubChem CID10549442
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name(2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccccc1)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H32N2O4S/c1-13(2)12-15(16(20(26)27)28-14-10-8-7-9-11-14)18(24)23-17(19(25)22-6)21(3,4)5/h7-11,13,15-17H,12H2,1-6H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+,17-/m1/s1
InChIKeyHFFGTEXQUGEWAY-IXDOHACOSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid (CID 10549442) is (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccccc1)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid?
The InChIKey is HFFGTEXQUGEWAY-IXDOHACOSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-13(2)12-15(16(20(26)27)28-14-10-8-7-9-11-14)18(24)23-17(19(25)22-6)21(3,4)5/h7-11,13,15-17H,12H2,1-6H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+,17-/m1/s1.
What are the key properties of (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid?
(2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid has a molecular weight of 408.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid is sourced from PubChem (CID 10549442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).