(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid

C17H25NO2 — CID 134957899

IUPAC(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid
SMILESC=CC[C@@](C(=O)O)(c1ccccc1)[C@@H](N)CCCCC
InChIInChI=1S/C17H25NO2/c1-3-5-7-12-15(18)17(13-4-2,16(19)20)14-10-8-6-9-11-14/h4,6,8-11,15H,2-3,5,7,12-13,18H2,1H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyNRVQPMXIMATHCT-DOTOQJQBSA-N
MW275.39 g/mol
LogP3.49
Rot. Bonds9

About (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid

(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid (PubChem CID 134957899) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid
PubChem CID134957899
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid
SMILESC=CC[C@@](C(=O)O)(c1ccccc1)[C@@H](N)CCCCC
InChIInChI=1S/C17H25NO2/c1-3-5-7-12-15(18)17(13-4-2,16(19)20)14-10-8-6-9-11-14/h4,6,8-11,15H,2-3,5,7,12-13,18H2,1H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyNRVQPMXIMATHCT-DOTOQJQBSA-N
XLogP3.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-diethyl-2-phenyloctanoic acid
CID 175036838
2-methyl-2-phenylnonan-3-amine
CID 63420123
2-phenyl-2-propan-2-yloctadecanoic acid
CID 159693537
2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
3-ethyl-3-phenyltricosan-4-amine
CID 21316172
3,3-diphenylhenicosan-4-amine;hydrochloride
CID 173426885
3-ethyl-3-phenylheptadecan-4-amine;hydrochloride
CID 173450724
1,1,1-triphenylhexan-2-amine
CID 164823082
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate
CID 10778350
2-phenyl-2-propan-2-yloctanamide
CID 141169465
2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane
CID 70615987

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid (CID 134957899) is (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid is C=CC[C@@](C(=O)O)(c1ccccc1)[C@@H](N)CCCCC.
What is the InChIKey of (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid?
The InChIKey is NRVQPMXIMATHCT-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-7-12-15(18)17(13-4-2,16(19)20)14-10-8-6-9-11-14/h4,6,8-11,15H,2-3,5,7,12-13,18H2,1H3,(H,19,20)/t15-,17+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid?
(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid is sourced from PubChem (CID 134957899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).