(2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid

C11H16N4O3S — CID 45139615

IUPAC(2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C11H16N4O3S/c12-11(13)14-5-1-3-7(10(17)18)15-9(16)8-4-2-6-19-8/h2,4,6-7H,1,3,5H2,(H,15,16)(H,17,18)(H4,12,13,14)/t7-/m0/s1
InChIKeyBGIBGLTWGAHEGH-ZETCQYMHSA-N
MW284.34 g/mol
LogP-0.02
Rot. Bonds7

About (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid (PubChem CID 45139615) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid
PubChem CID45139615
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C11H16N4O3S/c12-11(13)14-5-1-3-7(10(17)18)15-9(16)8-4-2-6-19-8/h2,4,6-7H,1,3,5H2,(H,15,16)(H,17,18)(H4,12,13,14)/t7-/m0/s1
InChIKeyBGIBGLTWGAHEGH-ZETCQYMHSA-N
XLogP-0.02
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

((2-Thienylcarbonyl)amino)acetic acid
CID 679227
(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 155526496
1-(Thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 2740713
2-Amino-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661278
Thenoyl methionate
CID 40542948
3-Methyl-2-((thiophen-2-yl)formamido)butanoic acid
CID 2771110
then-2-oyl-Arg-Lys-Nle-NH2
CID 73357148
(2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid
CID 155563876
(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 714593
methyl (2S)-2-(thiophene-2-carbonylamino)propanoate
CID 22212224
methyl (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 90680467
(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155513738

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid (CID 45139615) is (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid?
The InChIKey is BGIBGLTWGAHEGH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16N4O3S/c12-11(13)14-5-1-3-7(10(17)18)15-9(16)8-4-2-6-19-8/h2,4,6-7H,1,3,5H2,(H,15,16)(H,17,18)(H4,12,13,14)/t7-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid has a molecular weight of 284.34 g/mol, XLogP of -0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(thiophene-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 45139615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).