(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid

C9H15N3O2S — CID 61493042

IUPAC(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
SMILESN[C@@H](CSCCCn1ccnc1)C(=O)O
InChIInChI=1S/C9H15N3O2S/c10-8(9(13)14)6-15-5-1-3-12-4-2-11-7-12/h2,4,7-8H,1,3,5-6,10H2,(H,13,14)/t8-/m0/s1
InChIKeyUBUVDAPNVDNLAX-QMMMGPOBSA-N
MW229.31 g/mol
LogP0.42
Rot. Bonds7

About (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid

(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid (PubChem CID 61493042) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
PubChem CID61493042
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
SMILESN[C@@H](CSCCCn1ccnc1)C(=O)O
InChIInChI=1S/C9H15N3O2S/c10-8(9(13)14)6-15-5-1-3-12-4-2-11-7-12/h2,4,7-8H,1,3,5-6,10H2,(H,13,14)/t8-/m0/s1
InChIKeyUBUVDAPNVDNLAX-QMMMGPOBSA-N
XLogP0.42
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106442549
(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106443352
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
CID 100708912
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
CID 66229167
2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
CID 61492079
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870510
carbonic acid;1-dodecylimidazole
CID 175596781
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870433

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid (CID 61493042) is (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid is N[C@@H](CSCCCn1ccnc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid?
The InChIKey is UBUVDAPNVDNLAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O2S/c10-8(9(13)14)6-15-5-1-3-12-4-2-11-7-12/h2,4,7-8H,1,3,5-6,10H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid?
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid has a molecular weight of 229.31 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid is sourced from PubChem (CID 61493042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).