[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide

C23H34N3O4- — CID 159598022

IUPAC[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
SMILESCC(C)C(=[N-])NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)C(=O)O)cc2)CC1
InChIInChI=1S/C23H34N3O4/c1-15(2)21(24)25-23(29)26-12-9-18(10-13-26)16(3)11-14-30-20-7-5-19(6-8-20)17(4)22(27)28/h5-8,15-18H,9-14H2,1-4H3,(H2-,24,25,27,28,29)/q-1/t16-,17+/m1/s1
InChIKeyMLCIMJPIHKDSOY-SJORKVTESA-N
MW416.54 g/mol
LogP4.33
Rot. Bonds8

About [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide

[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide (PubChem CID 159598022) has the molecular formula C23H34N3O4- and a molecular weight of 416.54 g/mol. Its IUPAC name is [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide.

Molecular Properties

Compound Name[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
PubChem CID159598022
Molecular FormulaC23H34N3O4-
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC Name[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
SMILESCC(C)C(=[N-])NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)C(=O)O)cc2)CC1
InChIInChI=1S/C23H34N3O4/c1-15(2)21(24)25-23(29)26-12-9-18(10-13-26)16(3)11-14-30-20-7-5-19(6-8-20)17(4)22(27)28/h5-8,15-18H,9-14H2,1-4H3,(H2-,24,25,27,28,29)/q-1/t16-,17+/m1/s1
InChIKeyMLCIMJPIHKDSOY-SJORKVTESA-N
XLogP4.33
TPSA101.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
CID 143776703
[1-[[4-[(2R)-4-[4-[(1S,2S)-1-carboxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
CID 143776655
2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid
CID 143776672
2-[4-(2-cyclopentylethoxy)phenyl]propanoic acid
CID 143002013
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-cyclopropyl-2-[1-(4-propoxyphenyl)ethylamino]acetic acid
CID 65061806
3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid
CID 71666921
N-[2-(4-chlorophenoxy)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111437978
2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine
CID 44608531
5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 75081193
2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid
CID 67895502

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?
The IUPAC name of [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide (CID 159598022) is [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide.
What is the SMILES notation for [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?
The canonical SMILES for [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide is CC(C)C(=[N-])NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)C(=O)O)cc2)CC1.
What is the InChIKey of [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?
The InChIKey is MLCIMJPIHKDSOY-SJORKVTESA-N. The full InChI is InChI=1S/C23H34N3O4/c1-15(2)21(24)25-23(29)26-12-9-18(10-13-26)16(3)11-14-30-20-7-5-19(6-8-20)17(4)22(27)28/h5-8,15-18H,9-14H2,1-4H3,(H2-,24,25,27,28,29)/q-1/t16-,17+/m1/s1.
What are the key properties of [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide?
[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide has a molecular weight of 416.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide is sourced from PubChem (CID 159598022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).