1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C9H15N5O2S — CID 175542389

IUPAC1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1nccs1
InChIInChI=1S/C9H15N5O2S/c10-6(2-1-3-13-8(11)12)7(15)16-9-14-4-5-17-9/h4-6H,1-3,10H2,(H4,11,12,13)/t6-/m0/s1
InChIKeyYWJCVRGACFWOQP-LURJTMIESA-N
MW257.32 g/mol
LogP-0.57
Rot. Bonds6

About 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 175542389) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID175542389
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)Oc1nccs1
InChIInChI=1S/C9H15N5O2S/c10-6(2-1-3-13-8(11)12)7(15)16-9-14-4-5-17-9/h4-6H,1-3,10H2,(H4,11,12,13)/t6-/m0/s1
InChIKeyYWJCVRGACFWOQP-LURJTMIESA-N
XLogP-0.57
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
2-(4-amino-5-oxo-5-pyrimidin-2-ylpentyl)guanidine
CID 175118593
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
(diamino(114C)methylideneamino) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54219477
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
[dihydroxy(methyl)silyl] 2-amino-5-(diaminomethylideneamino)pentanoate
CID 21304331
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2H-benzotriazol-4-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 67900602

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 175542389) is 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@H](N)C(=O)Oc1nccs1.
What is the InChIKey of 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is YWJCVRGACFWOQP-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N5O2S/c10-6(2-1-3-13-8(11)12)7(15)16-9-14-4-5-17-9/h4-6H,1-3,10H2,(H4,11,12,13)/t6-/m0/s1.
What are the key properties of 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 257.32 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-yl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 175542389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).