(2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C15H29N3O4S — CID 164780063

IUPAC(2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCSCC[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C15H29N3O4S/c1-9(2)13(17-11(4)20)15(22)18-12(8-19)14(21)16-10(3)6-7-23-5/h9-10,12-13,19H,6-8H2,1-5H3,(H,16,21)(H,17,20)(H,18,22)/t10-,12+,13+/m1/s1
InChIKeyCXLBWFFYWXNXGH-WXHSDQCUSA-N
MW347.48 g/mol
LogP-0.12
Rot. Bonds10

About (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 164780063) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID164780063
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name(2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCSCC[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C15H29N3O4S/c1-9(2)13(17-11(4)20)15(22)18-12(8-19)14(21)16-10(3)6-7-23-5/h9-10,12-13,19H,6-8H2,1-5H3,(H,16,21)(H,17,20)(H,18,22)/t10-,12+,13+/m1/s1
InChIKeyCXLBWFFYWXNXGH-WXHSDQCUSA-N
XLogP-0.12
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 171771003
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742297
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 19999903
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 19999904
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 19998638
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18299533
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18232510
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10284472
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
2-acetamido-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbutanamide
CID 79252016
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 135275368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 164780063) is (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CSCC[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is CXLBWFFYWXNXGH-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-9(2)13(17-11(4)20)15(22)18-12(8-19)14(21)16-10(3)6-7-23-5/h9-10,12-13,19H,6-8H2,1-5H3,(H,16,21)(H,17,20)(H,18,22)/t10-,12+,13+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 347.48 g/mol, XLogP of -0.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-3-hydroxy-1-[[(2R)-4-methylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 164780063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).