(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide

C17H33N3O3S — CID 118882604

IUPAC(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](SC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C17H33N3O3S/c1-8-9-14(21)20(7)17(24-12(4)5)16(23)19(6)13(15(18)22)10-11(2)3/h11-13,17H,8-10H2,1-7H3,(H2,18,22)/t13-,17+/m0/s1
InChIKeyAQLQKTVLJDWJDT-SUMWQHHRSA-N
MW359.54 g/mol
LogP2.07
Rot. Bonds10

About (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide (PubChem CID 118882604) has the molecular formula C17H33N3O3S and a molecular weight of 359.54 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
PubChem CID118882604
Molecular FormulaC17H33N3O3S
Molecular Weight359.54 g/mol
Exact Mass359.22
IUPAC Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](SC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C17H33N3O3S/c1-8-9-14(21)20(7)17(24-12(4)5)16(23)19(6)13(15(18)22)10-11(2)3/h11-13,17H,8-10H2,1-7H3,(H2,18,22)/t13-,17+/m0/s1
InChIKeyAQLQKTVLJDWJDT-SUMWQHHRSA-N
XLogP2.07
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-hydroxyacetyl]-methylamino]-4-methylpentanamide
CID 90429913
(2S)-2-[3-[butanoyl(methyl)amino]prop-1-en-2-yl-methylamino]-4-methylpentanamide
CID 90397090
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 87389517
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
CID 129027932
(2R)-N-[(2S)-1-amino-4-hydroxy-4-methyl-1-oxopentan-2-yl]-2-[butanoyl(methyl)amino]-5-hydroxy-4-(hydroxymethyl)-N-methylpentanamide
CID 118889957
2-[methyl(propyl)amino]butanamide
CID 62900463
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 121479438
(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide
CID 87281087
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-(propanoylamino)acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 121479233
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide
CID 118028464
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide (CID 118882604) is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide is CCCC(=O)N(C)[C@H](SC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide?
The InChIKey is AQLQKTVLJDWJDT-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H33N3O3S/c1-8-9-14(21)20(7)17(24-12(4)5)16(23)19(6)13(15(18)22)10-11(2)3/h11-13,17H,8-10H2,1-7H3,(H2,18,22)/t13-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide has a molecular weight of 359.54 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 118882604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).