(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide

C9H17N5O — CID 67571460

IUPAC(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
SMILESNCCCNC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C9H17N5O/c10-2-1-3-13-9(15)8(11)4-7-5-12-6-14-7/h5-6,8H,1-4,10-11H2,(H,12,14)(H,13,15)/t8-/m0/s1
InChIKeyNKZRFTVLFSQMSN-QMMMGPOBSA-N
MW211.27 g/mol
LogP-1.26
Rot. Bonds6

About (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide (PubChem CID 67571460) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
PubChem CID67571460
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
SMILESNCCCNC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C9H17N5O/c10-2-1-3-13-9(15)8(11)4-7-5-12-6-14-7/h5-6,8H,1-4,10-11H2,(H,12,14)(H,13,15)/t8-/m0/s1
InChIKeyNKZRFTVLFSQMSN-QMMMGPOBSA-N
XLogP-1.26
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
CID 171776509
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CID 10805811
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
CID 68976310
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-N-(2,3-dihydroxypropyl)-3-(1H-imidazol-5-yl)propanamide
CID 11550389
(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione
CID 57187110
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide (CID 67571460) is (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide is NCCCNC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is NKZRFTVLFSQMSN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N5O/c10-2-1-3-13-9(15)8(11)4-7-5-12-6-14-7/h5-6,8H,1-4,10-11H2,(H,12,14)(H,13,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 211.27 g/mol, XLogP of -1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 67571460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).