(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide

C20H25N3O2S — CID 70070653

IUPAC(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-26-13-12-17(21)20(25)22-14-18(24)23-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-14,21H2,1H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyMZWQPHJDVJMINV-KRWDZBQOSA-N
MW371.51 g/mol
LogP2.09
Rot. Bonds9

About (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide (PubChem CID 70070653) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
PubChem CID70070653
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-26-13-12-17(21)20(25)22-14-18(24)23-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-14,21H2,1H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyMZWQPHJDVJMINV-KRWDZBQOSA-N
XLogP2.09
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
CID 119271728
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175708766
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18222827
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18310393
(2S,3S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-methylpentanamide
CID 157238222
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18313302
2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
CID 119273581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide (CID 70070653) is (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
The InChIKey is MZWQPHJDVJMINV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-26-13-12-17(21)20(25)22-14-18(24)23-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-14,21H2,1H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide has a molecular weight of 371.51 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 70070653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).