(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid

C15H31N3O5S3 — CID 88820578

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O3S2.C5H11NO2S/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2;1-9-3-2-4(6)5(7)8/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyJERWJLSTQQIXJA-VWMHFEHESA-N
MW429.63 g/mol
LogP0.54
Rot. Bonds13

About (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 88820578) has the molecular formula C15H31N3O5S3 and a molecular weight of 429.63 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID88820578
Molecular FormulaC15H31N3O5S3
Molecular Weight429.63 g/mol
Exact Mass429.14
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O3S2.C5H11NO2S/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2;1-9-3-2-4(6)5(7)8/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyJERWJLSTQQIXJA-VWMHFEHESA-N
XLogP0.54
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107824859
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18222899
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311751
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid (CID 88820578) is (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(N)C(=O)NC(CCSC)C(=O)O.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JERWJLSTQQIXJA-VWMHFEHESA-N. The full InChI is InChI=1S/C10H20N2O3S2.C5H11NO2S/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2;1-9-3-2-4(6)5(7)8/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 429.63 g/mol, XLogP of 0.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 88820578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).