(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide

C19H24ClN3OS — CID 119300289

IUPAC(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H24ClN3OS/c1-13(14-6-4-3-5-7-14)22-18-9-8-15(12-16(18)20)23-19(24)17(21)10-11-25-2/h3-9,12-13,17,22H,10-11,21H2,1-2H3,(H,23,24)/t13?,17-/m0/s1
InChIKeyTZPYUBHHOVSRJP-RUINGEJQSA-N
MW377.94 g/mol
LogP4.53
Rot. Bonds8

About (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide (PubChem CID 119300289) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide
PubChem CID119300289
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC Name(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H24ClN3OS/c1-13(14-6-4-3-5-7-14)22-18-9-8-15(12-16(18)20)23-19(24)17(21)10-11-25-2/h3-9,12-13,17,22H,10-11,21H2,1-2H3,(H,23,24)/t13?,17-/m0/s1
InChIKeyTZPYUBHHOVSRJP-RUINGEJQSA-N
XLogP4.53
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(1-phenylethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119743334
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119288564
1-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]cyclopropane-1-carboxamide
CID 119743322
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
1-[3-chloro-4-[[(1R)-1-phenylethyl]amino]phenyl]-3-pyridin-4-ylurea
CID 52501243
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide (CID 119300289) is (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc(NC(C)c2ccccc2)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is TZPYUBHHOVSRJP-RUINGEJQSA-N. The full InChI is InChI=1S/C19H24ClN3OS/c1-13(14-6-4-3-5-7-14)22-18-9-8-15(12-16(18)20)23-19(24)17(21)10-11-25-2/h3-9,12-13,17,22H,10-11,21H2,1-2H3,(H,23,24)/t13?,17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 377.94 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119300289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).