2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

C13H24N6O6S — CID 18219766

IUPAC2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
SMILESNC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24N6O6S/c14-6(5-26)10(22)18-7(2-1-3-17-13(15)16)11(23)19-8(12(24)25)4-9(20)21/h6-8,26H,1-5,14H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)(H4,15,16,17)
InChIKeyGMXSSZUVDNPRMA-UHFFFAOYSA-N
MW392.44 g/mol
LogP-3.17
Rot. Bonds12

About 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 18219766) has the molecular formula C13H24N6O6S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
PubChem CID18219766
Molecular FormulaC13H24N6O6S
Molecular Weight392.44 g/mol
Exact Mass392.15
IUPAC Name2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
SMILESNC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24N6O6S/c14-6(5-26)10(22)18-7(2-1-3-17-13(15)16)11(23)19-8(12(24)25)4-9(20)21/h6-8,26H,1-5,14H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)(H4,15,16,17)
InChIKeyGMXSSZUVDNPRMA-UHFFFAOYSA-N
XLogP-3.17
TPSA223.22 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 5-3.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18255187
4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18255705
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18246988
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175757285
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255904
(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 145454639
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 71427292
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255724
3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18241733
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18241792
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18246987
2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid
CID 18218990

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 18219766) is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is NC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?
The InChIKey is GMXSSZUVDNPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O6S/c14-6(5-26)10(22)18-7(2-1-3-17-13(15)16)11(23)19-8(12(24)25)4-9(20)21/h6-8,26H,1-5,14H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)(H4,15,16,17).
What are the key properties of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 392.44 g/mol, XLogP of -3.17, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18219766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).