(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid

C25H38N2O6 — CID 15927636

IUPAC(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CCCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)O
InChIInChI=1S/C25H38N2O6/c1-3-32-24(30)22(26-19(2)23(28)29)13-9-5-6-10-20-14-16-27(17-15-20)25(31)33-18-21-11-7-4-8-12-21/h4,7-8,11-12,19-20,22,26H,3,5-6,9-10,13-18H2,1-2H3,(H,28,29)/t19-,22-/m0/s1
InChIKeyJFAIPKUXMQFXHU-UGKGYDQZSA-N
MW462.59 g/mol
LogP3.98
Rot. Bonds13

About (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid

(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid (PubChem CID 15927636) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid
PubChem CID15927636
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CCCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)O
InChIInChI=1S/C25H38N2O6/c1-3-32-24(30)22(26-19(2)23(28)29)13-9-5-6-10-20-14-16-27(17-15-20)25(31)33-18-21-11-7-4-8-12-21/h4,7-8,11-12,19-20,22,26H,3,5-6,9-10,13-18H2,1-2H3,(H,28,29)/t19-,22-/m0/s1
InChIKeyJFAIPKUXMQFXHU-UGKGYDQZSA-N
XLogP3.98
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
CID 10323860
3-(2-aminophenyl)sulfanyl-2-[[(2R)-1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid
CID 70416376
(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid
CID 70416379
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate
CID 70044565
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 22042505
benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate
CID 56620696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid (CID 15927636) is (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid is CCOC(=O)[C@H](CCCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid?
The InChIKey is JFAIPKUXMQFXHU-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-3-32-24(30)22(26-19(2)23(28)29)13-9-5-6-10-20-14-16-27(17-15-20)25(31)33-18-21-11-7-4-8-12-21/h4,7-8,11-12,19-20,22,26H,3,5-6,9-10,13-18H2,1-2H3,(H,28,29)/t19-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid?
(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid has a molecular weight of 462.59 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid is sourced from PubChem (CID 15927636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).