(2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate

C12H20N4O5 — CID 139053977

IUPAC(2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate
SMILESCC(=O)NCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-].O
InChIInChI=1S/C12H18N4O4.H2O/c1-8(17)14-4-2-3-11(18)16-10(12(19)20)5-9-6-13-7-15-9;/h6-7,10H,2-5H2,1H3,(H,13,15)(H,14,17)(H,16,18)(H,19,20);1H2/t10-;/m0./s1
InChIKeyYFGCABNCLUZLMM-PPHPATTJSA-N
MW300.31 g/mol
LogP-3.30
Rot. Bonds8

About (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate

(2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate (PubChem CID 139053977) has the molecular formula C12H20N4O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate.

Molecular Properties

Compound Name(2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate
PubChem CID139053977
Molecular FormulaC12H20N4O5
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name(2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate
SMILESCC(=O)NCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-].O
InChIInChI=1S/C12H18N4O4.H2O/c1-8(17)14-4-2-3-11(18)16-10(12(19)20)5-9-6-13-7-15-9;/h6-7,10H,2-5H2,1H3,(H,13,15)(H,14,17)(H,16,18)(H,19,20);1H2/t10-;/m0./s1
InChIKeyYFGCABNCLUZLMM-PPHPATTJSA-N
XLogP-3.30
TPSA159.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-3.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate?
The IUPAC name of (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate (CID 139053977) is (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate.
What is the SMILES notation for (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate?
The canonical SMILES for (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate is CC(=O)NCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-].O.
What is the InChIKey of (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate?
The InChIKey is YFGCABNCLUZLMM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18N4O4.H2O/c1-8(17)14-4-2-3-11(18)16-10(12(19)20)5-9-6-13-7-15-9;/h6-7,10H,2-5H2,1H3,(H,13,15)(H,14,17)(H,16,18)(H,19,20);1H2/t10-;/m0./s1.
What are the key properties of (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate?
(2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate has a molecular weight of 300.31 g/mol, XLogP of -3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate is sourced from PubChem (CID 139053977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).