2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C16H27N5O8S — CID 18487367

IUPAC2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H27N5O8S/c1-30-5-4-9(15(27)21-10(16(28)29)6-13(24)25)20-14(26)8(2-3-11(18)22)19-12(23)7-17/h8-10H,2-7,17H2,1H3,(H2,18,22)(H,19,23)(H,20,26)(H,21,27)(H,24,25)(H,28,29)
InChIKeySVWQGXMAUQGEEO-UHFFFAOYSA-N
MW449.49 g/mol
LogP-3.02
Rot. Bonds15

About 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 18487367) has the molecular formula C16H27N5O8S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
PubChem CID18487367
Molecular FormulaC16H27N5O8S
Molecular Weight449.49 g/mol
Exact Mass449.16
IUPAC Name2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H27N5O8S/c1-30-5-4-9(15(27)21-10(16(28)29)6-13(24)25)20-14(26)8(2-3-11(18)22)19-12(23)7-17/h8-10H,2-7,17H2,1H3,(H2,18,22)(H,19,23)(H,20,26)(H,21,27)(H,24,25)(H,28,29)
InChIKeySVWQGXMAUQGEEO-UHFFFAOYSA-N
XLogP-3.02
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 5-3.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18487178
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18487379
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18490879
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18488920
2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 89062691
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18489682
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 145455151
2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid
CID 18487130

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 18487367) is 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The InChIKey is SVWQGXMAUQGEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O8S/c1-30-5-4-9(15(27)21-10(16(28)29)6-13(24)25)20-14(26)8(2-3-11(18)22)19-12(23)7-17/h8-10H,2-7,17H2,1H3,(H2,18,22)(H,19,23)(H,20,26)(H,21,27)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 449.49 g/mol, XLogP of -3.02, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18487367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).