6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid

C17H25NO4 — CID 14003420

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NCC(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18-12-14(10-7-11-15(19)20)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyALFLJFFWHLTWBN-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.55
Rot. Bonds7

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid (PubChem CID 14003420) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid
PubChem CID14003420
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NCC(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18-12-14(10-7-11-15(19)20)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyALFLJFFWHLTWBN-UHFFFAOYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
(2S)-2-((ethoxycarbonyl)amino)-3-phenylpropanoic acid
CID 2817957
(2R,4S)-5-Biphenyl-4-yl-4-(5-carboxy-pentanoylamino)-2-methyl-pentanoic acid
CID 10386927
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
8-[2-((S)-2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-2-methyl-3-phenyl-propionylamino]-octanoic acid
CID 44291016
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid
CID 2734498
N-(tert-Butoxycarbonyl)-4-cyano-L-phenylalanine
CID 7020841
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-D-phenylalanine
CID 637610
2-(4-((((Tert-butoxy)carbonyl)amino)methyl)phenyl)acetic acid
CID 2755983
N-alpha-t-Butyloxycarbonyl-L-biphenylalanine (Boc-L-Bip-OH)
CID 2761796

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid (CID 14003420) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid is CC(C)(C)OC(=O)NCC(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid?
The InChIKey is ALFLJFFWHLTWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18-12-14(10-7-11-15(19)20)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid?
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoic acid is sourced from PubChem (CID 14003420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).