(2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid

C9H19N5O2 — CID 21158722

IUPAC(2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(N=C(N)N)C1CCCNC1
InChIInChI=1S/C9H19N5O2/c1-6(8(15)16)14(13-9(10)11)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H,15,16)(H4,10,11,13)/t6-,7?/m0/s1
InChIKeyWVLRAQLHQPDIFQ-PKPIPKONSA-N
MW229.28 g/mol
LogP-1.30
Rot. Bonds4

About (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid

(2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid (PubChem CID 21158722) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid
PubChem CID21158722
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Name(2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(N=C(N)N)C1CCCNC1
InChIInChI=1S/C9H19N5O2/c1-6(8(15)16)14(13-9(10)11)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H,15,16)(H4,10,11,13)/t6-,7?/m0/s1
InChIKeyWVLRAQLHQPDIFQ-PKPIPKONSA-N
XLogP-1.30
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-piperidin-3-ylamino]guanidine
CID 141018487
[(3R)-piperidin-3-yl]-propan-2-ylcarbamic acid
CID 66860335
piperidin-3-yl(propan-2-yl)carbamic acid
CID 68784521
2-[acetyl(piperidin-3-yl)amino]acetamide
CID 60802262
methyl N-(2-amino-2-oxoethyl)-N-piperidin-3-ylcarbamate
CID 60801559
3-[ethyl(piperidin-3-yl)amino]-2-methylbutanoic acid
CID 79413481
N-(2-amino-2-oxoethyl)-N-piperidin-3-ylcyclopentanecarboxamide
CID 60801225
N-methyl-2-[methyl(piperidin-3-yl)amino]propanamide
CID 63643925
N-methyl-N-[(3S)-piperidin-3-yl]propanamide
CID 93313714
2-[methyl(piperidin-3-yl)amino]butanamide
CID 63643022
N-(2-amino-2-oxoethyl)-2,2-dimethyl-N-piperidin-3-ylbutanamide
CID 55103248
N,N-diethyl-2-[methyl(piperidin-3-yl)amino]propanamide
CID 55248539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid?
The IUPAC name of (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid (CID 21158722) is (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid is C[C@@H](C(=O)O)N(N=C(N)N)C1CCCNC1.
What is the InChIKey of (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid?
The InChIKey is WVLRAQLHQPDIFQ-PKPIPKONSA-N. The full InChI is InChI=1S/C9H19N5O2/c1-6(8(15)16)14(13-9(10)11)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H,15,16)(H4,10,11,13)/t6-,7?/m0/s1.
What are the key properties of (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid?
(2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid has a molecular weight of 229.28 g/mol, XLogP of -1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(diaminomethylideneamino)-piperidin-3-ylamino]propanoic acid is sourced from PubChem (CID 21158722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).