2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid

C20H24N2O5 — CID 67601214

IUPAC2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
SMILESCCCCOC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C20H24N2O5/c1-2-3-11-26-20(25)22-18(19(23)24)12-16-9-10-17(13-21-16)27-14-15-7-5-4-6-8-15/h4-10,13,18H,2-3,11-12,14H2,1H3,(H,22,25)(H,23,24)
InChIKeyNEHMYMNACLBKGK-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.18
Rot. Bonds10

About 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid

2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid (PubChem CID 67601214) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
PubChem CID67601214
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid
SMILESCCCCOC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C20H24N2O5/c1-2-3-11-26-20(25)22-18(19(23)24)12-16-9-10-17(13-21-16)27-14-15-7-5-4-6-8-15/h4-10,13,18H,2-3,11-12,14H2,1H3,(H,22,25)(H,23,24)
InChIKeyNEHMYMNACLBKGK-UHFFFAOYSA-N
XLogP3.18
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.18
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-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 71408362
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
azane;benzyl 2-amino-3-(5-phenylmethoxy-2-pyridinyl)propanoate
CID 174391409
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate
CID 87232487
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid (CID 67601214) is 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid is CCCCOC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
The InChIKey is NEHMYMNACLBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-2-3-11-26-20(25)22-18(19(23)24)12-16-9-10-17(13-21-16)27-14-15-7-5-4-6-8-15/h4-10,13,18H,2-3,11-12,14H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid?
2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid has a molecular weight of 372.42 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-(5-phenylmethoxy-2-pyridinyl)propanoic acid is sourced from PubChem (CID 67601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).