2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

C12H22N4O5S2 — CID 18487745

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
SMILESCSCCC(NC(=O)CNC(=O)CN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C12H22N4O5S2/c1-23-3-2-7(11(19)16-8(6-22)12(20)21)15-10(18)5-14-9(17)4-13/h7-8,22H,2-6,13H2,1H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)
InChIKeyDMCKDBBVPADAJN-UHFFFAOYSA-N
MW366.47 g/mol
LogP-2.20
Rot. Bonds11

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18487745) has the molecular formula C12H22N4O5S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18487745
Molecular FormulaC12H22N4O5S2
Molecular Weight366.47 g/mol
Exact Mass366.10
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
SMILESCSCCC(NC(=O)CNC(=O)CN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C12H22N4O5S2/c1-23-3-2-7(11(19)16-8(6-22)12(20)21)15-10(18)5-14-9(17)4-13/h7-8,22H,2-6,13H2,1H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)
InChIKeyDMCKDBBVPADAJN-UHFFFAOYSA-N
XLogP-2.20
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 5-2.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 18489783
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18750031
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18747984
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18489548
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18257430
(4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859111
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382
5-[[1-[[4-carboxy-1-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
CID 22209781
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18487745) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is CSCCC(NC(=O)CNC(=O)CN)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is DMCKDBBVPADAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5S2/c1-23-3-2-7(11(19)16-8(6-22)12(20)21)15-10(18)5-14-9(17)4-13/h7-8,22H,2-6,13H2,1H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 366.47 g/mol, XLogP of -2.20, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18487745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).