(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide

C20H26N4O2S — CID 119288564

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H26N4O2S/c1-14(22-19(25)18(21)12-13-27-2)15-8-10-17(11-9-15)24-20(26)23-16-6-4-3-5-7-16/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,25)(H2,23,24,26)/t14?,18-/m0/s1
InChIKeySPDUQWDLRMJAMO-IBYPIGCZSA-N
MW386.52 g/mol
LogP3.59
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide (PubChem CID 119288564) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
PubChem CID119288564
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H26N4O2S/c1-14(22-19(25)18(21)12-13-27-2)15-8-10-17(11-9-15)24-20(26)23-16-6-4-3-5-7-16/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,25)(H2,23,24,26)/t14?,18-/m0/s1
InChIKeySPDUQWDLRMJAMO-IBYPIGCZSA-N
XLogP3.59
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 119295849
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
CID 55963010
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81405060
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide
CID 119300289
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide (CID 119288564) is (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide is CSCC[C@H](N)C(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide?
The InChIKey is SPDUQWDLRMJAMO-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14(22-19(25)18(21)12-13-27-2)15-8-10-17(11-9-15)24-20(26)23-16-6-4-3-5-7-16/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,25)(H2,23,24,26)/t14?,18-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide has a molecular weight of 386.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide is sourced from PubChem (CID 119288564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).