(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C14H21N3O3S2 — CID 18396850

IUPAC(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCCCC1CCSS1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H21N3O3S2/c18-13(4-2-1-3-11-5-6-21-22-11)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyYQEZPKFUEZIWIV-KIYNQFGBSA-N
MW343.47 g/mol
LogP2.24
Rot. Bonds9

About (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18396850) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18396850
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCCCC1CCSS1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H21N3O3S2/c18-13(4-2-1-3-11-5-6-21-22-11)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyYQEZPKFUEZIWIV-KIYNQFGBSA-N
XLogP2.24
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
CID 76937405
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid
CID 174403595
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12,15-trienoylamino)propanoic acid
CID 171776522
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18396850) is (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CCCCC1CCSS1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is YQEZPKFUEZIWIV-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c18-13(4-2-1-3-11-5-6-21-22-11)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 343.47 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18396850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).