(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

C13H25N3O4S — CID 145453647

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4S/c1-7(2)10(13(19)20)16-12(18)9(5-6-21-4)15-11(17)8(3)14/h7-10H,5-6,14H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyDRARURMRLANNLS-GUBZILKMSA-N
MW319.43 g/mol
LogP-0.20
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 145453647) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID145453647
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4S/c1-7(2)10(13(19)20)16-12(18)9(5-6-21-4)15-11(17)8(3)14/h7-10H,5-6,14H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyDRARURMRLANNLS-GUBZILKMSA-N
XLogP-0.20
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic 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-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 145453647) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is DRARURMRLANNLS-GUBZILKMSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-7(2)10(13(19)20)16-12(18)9(5-6-21-4)15-11(17)8(3)14/h7-10H,5-6,14H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 319.43 g/mol, XLogP of -0.20, 9 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-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145453647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).