(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C15H29N3O4S — CID 54145074

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C15H29N3O4S/c1-8(2)11(16)13(19)18-12(9(3)4)14(20)17-10(15(21)22)6-7-23-5/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyODUHAIXFXFACDY-SRVKXCTJSA-N
MW347.48 g/mol
LogP0.43
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 54145074) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID54145074
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C15H29N3O4S/c1-8(2)11(16)13(19)18-12(9(3)4)14(20)17-10(15(21)22)6-7-23-5/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyODUHAIXFXFACDY-SRVKXCTJSA-N
XLogP0.43
TPSA121.52 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 ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

L-Methionylglycine
CID 6992930
Methionylmethionine
CID 104294
L-Valyl-L-valine
CID 107475
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
Glycylmethionine, DL-
CID 96757
Methionylglycine
CID 259185
Leucylmethionine
CID 118276
Methionylalanine
CID 14878381
Isoleucylmethionine
CID 17863274
Methionyl-threonine
CID 18218230
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
Methionyl-alanyl-serine
CID 444641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 54145074) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ODUHAIXFXFACDY-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-8(2)11(16)13(19)18-12(9(3)4)14(20)17-10(15(21)22)6-7-23-5/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 347.48 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54145074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).