[(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate

C20H31NO5 — CID 90141798

IUPAC[(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate
SMILESCC(C)CC[C@H](CCc1ccccc1)OC(=O)C(CO)NC(=O)C(C)O
InChIInChI=1S/C20H31NO5/c1-14(2)9-11-17(12-10-16-7-5-4-6-8-16)26-20(25)18(13-22)21-19(24)15(3)23/h4-8,14-15,17-18,22-23H,9-13H2,1-3H3,(H,21,24)/t15?,17-,18?/m1/s1
InChIKeyUZDHINBQEKKBGE-IIIMJFFVSA-N
MW365.47 g/mol
LogP1.83
Rot. Bonds11

About [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate

[(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate (PubChem CID 90141798) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate.

Molecular Properties

Compound Name[(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate
PubChem CID90141798
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name[(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate
SMILESCC(C)CC[C@H](CCc1ccccc1)OC(=O)C(CO)NC(=O)C(C)O
InChIInChI=1S/C20H31NO5/c1-14(2)9-11-17(12-10-16-7-5-4-6-8-16)26-20(25)18(13-22)21-19(24)15(3)23/h4-8,14-15,17-18,22-23H,9-13H2,1-3H3,(H,21,24)/t15?,17-,18?/m1/s1
InChIKeyUZDHINBQEKKBGE-IIIMJFFVSA-N
XLogP1.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate
CID 90143533
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
CID 16751051
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate?
The IUPAC name of [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate (CID 90141798) is [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate.
What is the SMILES notation for [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate?
The canonical SMILES for [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate is CC(C)CC[C@H](CCc1ccccc1)OC(=O)C(CO)NC(=O)C(C)O.
What is the InChIKey of [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate?
The InChIKey is UZDHINBQEKKBGE-IIIMJFFVSA-N. The full InChI is InChI=1S/C20H31NO5/c1-14(2)9-11-17(12-10-16-7-5-4-6-8-16)26-20(25)18(13-22)21-19(24)15(3)23/h4-8,14-15,17-18,22-23H,9-13H2,1-3H3,(H,21,24)/t15?,17-,18?/m1/s1.
What are the key properties of [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate?
[(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate has a molecular weight of 365.47 g/mol, XLogP of 1.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate is sourced from PubChem (CID 90141798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).