(2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide

C19H28N2O4S — CID 160882805

IUPAC(2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide
SMILESCC(C)[C@H](C)C(=O)C[C@H](CSCC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H28N2O4S/c1-12(2)13(3)17(23)8-15(10-26-11-18(20)24)19(25)21-16-6-4-14(9-22)5-7-16/h4-7,12-13,15,22H,8-11H2,1-3H3,(H2,20,24)(H,21,25)/t13-,15+/m0/s1
InChIKeyFYAMJKKMYITTQB-DZGCQCFKSA-N
MW380.51 g/mol
LogP2.20
Rot. Bonds11

About (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide

(2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide (PubChem CID 160882805) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide
PubChem CID160882805
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide
SMILESCC(C)[C@H](C)C(=O)C[C@H](CSCC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H28N2O4S/c1-12(2)13(3)17(23)8-15(10-26-11-18(20)24)19(25)21-16-6-4-14(9-22)5-7-16/h4-7,12-13,15,22H,8-11H2,1-3H3,(H2,20,24)(H,21,25)/t13-,15+/m0/s1
InChIKeyFYAMJKKMYITTQB-DZGCQCFKSA-N
XLogP2.20
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-N-[4-(hydroxymethyl)phenyl]-2,5,6-trimethyl-4-oxoheptanamide
CID 157369639
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
(2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide
CID 159793612
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid
CID 116537436
(5R)-2,5-diamino-N'-[4-(hydroxymethyl)phenyl]hexanediamide
CID 134519915
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
CID 122577489
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide?
The IUPAC name of (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide (CID 160882805) is (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide.
What is the SMILES notation for (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide?
The canonical SMILES for (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide is CC(C)[C@H](C)C(=O)C[C@H](CSCC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide?
The InChIKey is FYAMJKKMYITTQB-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-12(2)13(3)17(23)8-15(10-26-11-18(20)24)19(25)21-16-6-4-14(9-22)5-7-16/h4-7,12-13,15,22H,8-11H2,1-3H3,(H2,20,24)(H,21,25)/t13-,15+/m0/s1.
What are the key properties of (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide?
(2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide has a molecular weight of 380.51 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-N-[4-(hydroxymethyl)phenyl]-5,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 160882805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).