5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid

C20H35N3O5 — CID 174709056

IUPAC5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)N1CCN(CCCCC(=O)O)CC1)C(N)C1CC1
InChIInChI=1S/C20H35N3O5/c1-20(2,3)28-19(27)16(17(21)14-7-8-14)18(26)23-12-10-22(11-13-23)9-5-4-6-15(24)25/h14,16-17H,4-13,21H2,1-3H3,(H,24,25)
InChIKeyUMKWRWIJRRXQGV-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.08
Rot. Bonds9

About 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid

5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid (PubChem CID 174709056) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid
PubChem CID174709056
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Name5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)N1CCN(CCCCC(=O)O)CC1)C(N)C1CC1
InChIInChI=1S/C20H35N3O5/c1-20(2,3)28-19(27)16(17(21)14-7-8-14)18(26)23-12-10-22(11-13-23)9-5-4-6-15(24)25/h14,16-17H,4-13,21H2,1-3H3,(H,24,25)
InChIKeyUMKWRWIJRRXQGV-UHFFFAOYSA-N
XLogP1.08
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
2-[amino(cyclopentyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174534601
5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride
CID 174603531
6-(aziridin-1-yl)hexanoic acid
CID 141385441
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 4-(4-propan-2-ylpiperidin-1-yl)butanoate
CID 152973298
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid (CID 174709056) is 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid is CC(C)(C)OC(=O)C(C(=O)N1CCN(CCCCC(=O)O)CC1)C(N)C1CC1.
What is the InChIKey of 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
The InChIKey is UMKWRWIJRRXQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-20(2,3)28-19(27)16(17(21)14-7-8-14)18(26)23-12-10-22(11-13-23)9-5-4-6-15(24)25/h14,16-17H,4-13,21H2,1-3H3,(H,24,25).
What are the key properties of 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid?
5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid has a molecular weight of 397.52 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 174709056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).