benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C26H34N2O7 — CID 20759870

IUPACbenzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(CCNC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C26H34N2O7/c1-3-32-24(33-4-2)15-16-27-25(30)22(17-23(29)34-18-20-11-7-5-8-12-20)28-26(31)35-19-21-13-9-6-10-14-21/h5-14,22,24H,3-4,15-19H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyLUWNOTTVPHCQPA-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.32
Rot. Bonds15

About benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 20759870) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID20759870
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Namebenzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(CCNC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C26H34N2O7/c1-3-32-24(33-4-2)15-16-27-25(30)22(17-23(29)34-18-20-11-7-5-8-12-20)28-26(31)35-19-21-13-9-6-10-14-21/h5-14,22,24H,3-4,15-19H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyLUWNOTTVPHCQPA-UHFFFAOYSA-N
XLogP3.32
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
CID 86706198
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 102226946
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 20759870) is benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is CCOC(CCNC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCC.
What is the InChIKey of benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LUWNOTTVPHCQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-3-32-24(33-4-2)15-16-27-25(30)22(17-23(29)34-18-20-11-7-5-8-12-20)28-26(31)35-19-21-13-9-6-10-14-21/h5-14,22,24H,3-4,15-19H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 486.57 g/mol, XLogP of 3.32, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 20759870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).