2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid

C17H28N6O6S — CID 18495757

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(=O)O
InChIInChI=1S/C17H28N6O6S/c1-9(24)14(16(27)22-12(17(28)29)3-4-30-2)23-13(25)7-20-15(26)11(18)5-10-6-19-8-21-10/h6,8-9,11-12,14,24H,3-5,7,18H2,1-2H3,(H,19,21)(H,20,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyAJRCPYDNDHQKOD-UHFFFAOYSA-N
MW444.51 g/mol
LogP-2.42
Rot. Bonds13

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18495757) has the molecular formula C17H28N6O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18495757
Molecular FormulaC17H28N6O6S
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(=O)O
InChIInChI=1S/C17H28N6O6S/c1-9(24)14(16(27)22-12(17(28)29)3-4-30-2)23-13(25)7-20-15(26)11(18)5-10-6-19-8-21-10/h6,8-9,11-12,14,24H,3-5,7,18H2,1-2H3,(H,19,21)(H,20,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyAJRCPYDNDHQKOD-UHFFFAOYSA-N
XLogP-2.42
TPSA199.53 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493981
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18499251
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18497741
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18493581
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221460
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748624
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18495458
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18497514
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18494321
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18500277
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18494085
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18221326

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18495757) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AJRCPYDNDHQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O6S/c1-9(24)14(16(27)22-12(17(28)29)3-4-30-2)23-13(25)7-20-15(26)11(18)5-10-6-19-8-21-10/h6,8-9,11-12,14,24H,3-5,7,18H2,1-2H3,(H,19,21)(H,20,26)(H,22,27)(H,23,25)(H,28,29).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 444.51 g/mol, XLogP of -2.42, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).