(2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid

C17H23NO3 — CID 7034408

IUPAC(2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid
SMILESCCCC#C[C@](C)(O)CN[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-4-8-11-17(2,21)13-18-15(16(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15,18,21H,3-4,12-13H2,1-2H3,(H,19,20)/t15-,17+/m1/s1
InChIKeyNQSAPSHMKMEUMT-WBVHZDCISA-N
MW289.38 g/mol
LogP1.83
Rot. Bonds7

About (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid (PubChem CID 7034408) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid
PubChem CID7034408
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid
SMILESCCCC#C[C@](C)(O)CN[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-4-8-11-17(2,21)13-18-15(16(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15,18,21H,3-4,12-13H2,1-2H3,(H,19,20)/t15-,17+/m1/s1
InChIKeyNQSAPSHMKMEUMT-WBVHZDCISA-N
XLogP1.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
CID 106330586
(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
CID 68969533
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
2-(1-phenylnon-5-yn-2-yloxy)propan-2-ol
CID 143949942
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid (CID 7034408) is (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid is CCCC#C[C@](C)(O)CN[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid?
The InChIKey is NQSAPSHMKMEUMT-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-4-8-11-17(2,21)13-18-15(16(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15,18,21H,3-4,12-13H2,1-2H3,(H,19,20)/t15-,17+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-hydroxy-2-methylhept-3-ynyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7034408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).