(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide

C24H36N4O4S2 — CID 158890382

IUPAC(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N[S@@](=O)c1ccccc1.CC(C)C[C@H](N)C(=O)N[S@](=O)c1ccccc1
InChIInChI=1S/2C12H18N2O2S/c2*1-9(2)8-11(13)12(15)14-17(16)10-6-4-3-5-7-10/h2*3-7,9,11H,8,13H2,1-2H3,(H,14,15)/t11-,17+;11-,17-/m00/s1
InChIKeyJEDRYCDXFSRJKM-FAMJWPKESA-N
MW508.71 g/mol
LogP2.40
Rot. Bonds10

About (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide

(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide (PubChem CID 158890382) has the molecular formula C24H36N4O4S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide
PubChem CID158890382
Molecular FormulaC24H36N4O4S2
Molecular Weight508.71 g/mol
Exact Mass508.22
IUPAC Name(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)N[S@@](=O)c1ccccc1.CC(C)C[C@H](N)C(=O)N[S@](=O)c1ccccc1
InChIInChI=1S/2C12H18N2O2S/c2*1-9(2)8-11(13)12(15)14-17(16)10-6-4-3-5-7-10/h2*3-7,9,11H,8,13H2,1-2H3,(H,14,15)/t11-,17+;11-,17-/m00/s1
InChIKeyJEDRYCDXFSRJKM-FAMJWPKESA-N
XLogP2.40
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-methyl-N-(3-methylphenyl)sulfinylpentanamide
CID 146353618
2-amino-4-methyl-N-(3-pyridin-2-ylphenyl)sulfinylpentanamide
CID 134416326
2-amino-4-methyl-N-pyrimidin-2-ylsulfinylpentanamide
CID 134416337
2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide
CID 134416273
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
(2S)-2-amino-4-methyl-N-(2-phenylethenyl)pentanamide;hydrochloride
CID 174418018
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 107863311
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
(2S)-2-amino-N-(1-anilino-1-oxopropan-2-yl)-4-methylpentanamide;hydrochloride
CID 119785060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide (CID 158890382) is (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide is CC(C)C[C@H](N)C(=O)N[S@@](=O)c1ccccc1.CC(C)C[C@H](N)C(=O)N[S@](=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide?
The InChIKey is JEDRYCDXFSRJKM-FAMJWPKESA-N. The full InChI is InChI=1S/2C12H18N2O2S/c2*1-9(2)8-11(13)12(15)14-17(16)10-6-4-3-5-7-10/h2*3-7,9,11H,8,13H2,1-2H3,(H,14,15)/t11-,17+;11-,17-/m00/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide?
(2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide has a molecular weight of 508.71 g/mol, XLogP of 2.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[(R)-phenylsulfinyl]pentanamide;(2S)-2-amino-4-methyl-N-[(S)-phenylsulfinyl]pentanamide is sourced from PubChem (CID 158890382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).