3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate

C16H22N2O5 — CID 67664109

IUPAC3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
SMILESCC(=O)OCCCNC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-12(15(20)17-9-6-10-22-13(2)19)18-16(21)23-11-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyBSULAQFKCGJQFJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.37
Rot. Bonds8

About 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate

3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate (PubChem CID 67664109) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate.

Molecular Properties

Compound Name3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
PubChem CID67664109
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
SMILESCC(=O)OCCCNC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-12(15(20)17-9-6-10-22-13(2)19)18-16(21)23-11-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyBSULAQFKCGJQFJ-UHFFFAOYSA-N
XLogP1.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.37
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

benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
CID 22826710
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336

Frequently Asked Questions

What is the IUPAC name of 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate?
The IUPAC name of 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate (CID 67664109) is 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate.
What is the SMILES notation for 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate?
The canonical SMILES for 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate is CC(=O)OCCCNC(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate?
The InChIKey is BSULAQFKCGJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-12(15(20)17-9-6-10-22-13(2)19)18-16(21)23-11-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate?
3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate has a molecular weight of 322.36 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate is sourced from PubChem (CID 67664109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).