2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid

C15H27N3O5 — CID 104933588

IUPAC2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCC(=O)NC(CN1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C15H27N3O5/c1-11(19)16-12(13(20)21)10-17-6-5-7-18(9-8-17)14(22)23-15(2,3)4/h12H,5-10H2,1-4H3,(H,16,19)(H,20,21)
InChIKeyXPBNQNOCYBDOIC-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.52
Rot. Bonds4

About 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid

2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid (PubChem CID 104933588) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
PubChem CID104933588
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCC(=O)NC(CN1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C15H27N3O5/c1-11(19)16-12(13(20)21)10-17-6-5-7-18(9-8-17)14(22)23-15(2,3)4/h12H,5-10H2,1-4H3,(H,16,19)(H,20,21)
InChIKeyXPBNQNOCYBDOIC-UHFFFAOYSA-N
XLogP0.52
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid with MolForge

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Related Compounds

(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
CID 114518350
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
2-acetamido-3-(4-propylpiperazin-1-yl)propanoic acid
CID 64581512
(2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 70138090
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid (CID 104933588) is 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid is CC(=O)NC(CN1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is XPBNQNOCYBDOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-11(19)16-12(13(20)21)10-17-6-5-7-18(9-8-17)14(22)23-15(2,3)4/h12H,5-10H2,1-4H3,(H,16,19)(H,20,21).
What are the key properties of 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid?
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 104933588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).