(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid

C10H21N5O3S — CID 175735007

IUPAC(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C10H21N5O3S/c11-6(5-19)8(16)15-7(9(17)18)3-1-2-4-14-10(12)13/h6-7,19H,1-5,11H2,(H,15,16)(H,17,18)(H4,12,13,14)/t6-,7-/m0/s1
InChIKeyBBUYMLDFBLDRPB-BQBZGAKWSA-N
MW291.38 g/mol
LogP-1.74
Rot. Bonds9

About (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid

(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 175735007) has the molecular formula C10H21N5O3S and a molecular weight of 291.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
PubChem CID175735007
Molecular FormulaC10H21N5O3S
Molecular Weight291.38 g/mol
Exact Mass291.14
IUPAC Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C10H21N5O3S/c11-6(5-19)8(16)15-7(9(17)18)3-1-2-4-14-10(12)13/h6-7,19H,1-5,11H2,(H,15,16)(H,17,18)(H4,12,13,14)/t6-,7-/m0/s1
InChIKeyBBUYMLDFBLDRPB-BQBZGAKWSA-N
XLogP-1.74
TPSA156.82 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.38
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

(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
(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
(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 145454639
5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18255010
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18248182
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 145454650
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18219766
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255724
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454930
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255904
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10099377
(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 145453736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid (CID 175735007) is (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid is NC(N)=NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
The InChIKey is BBUYMLDFBLDRPB-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H21N5O3S/c11-6(5-19)8(16)15-7(9(17)18)3-1-2-4-14-10(12)13/h6-7,19H,1-5,11H2,(H,15,16)(H,17,18)(H4,12,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 291.38 g/mol, XLogP of -1.74, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 175735007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).