2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid

C19H32FN3O6 — CID 175458576

IUPAC2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid
SMILESCC(C)(F)CC(C(=O)OC(C)(C)C)C(=O)N(N)C(CC1CCCNC1=O)C(=O)O
InChIInChI=1S/C19H32FN3O6/c1-18(2,3)29-17(28)12(10-19(4,5)20)15(25)23(21)13(16(26)27)9-11-7-6-8-22-14(11)24/h11-13H,6-10,21H2,1-5H3,(H,22,24)(H,26,27)
InChIKeyRNQBUEJYZLNOSU-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.15
Rot. Bonds8

About 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid

2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid (PubChem CID 175458576) has the molecular formula C19H32FN3O6 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid
PubChem CID175458576
Molecular FormulaC19H32FN3O6
Molecular Weight417.48 g/mol
Exact Mass417.23
IUPAC Name2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid
SMILESCC(C)(F)CC(C(=O)OC(C)(C)C)C(=O)N(N)C(CC1CCCNC1=O)C(=O)O
InChIInChI=1S/C19H32FN3O6/c1-18(2,3)29-17(28)12(10-19(4,5)20)15(25)23(21)13(16(26)27)9-11-7-6-8-22-14(11)24/h11-13H,6-10,21H2,1-5H3,(H,22,24)(H,26,27)
InChIKeyRNQBUEJYZLNOSU-UHFFFAOYSA-N
XLogP1.15
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-oxopiperidin-3-yl)propanoic acid
CID 22247801
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
methyl 2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 164544218
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 167142242
(3S)-2-(2,2-dimethylpropyl)-3-[[(3S)-2-oxopiperidin-3-yl]methyl]butanediamide
CID 162479477
(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 166744926
2-[(2-amino-4,4-dimethylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
CID 175458213
2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175871162
ethyl 2-amino-3-(2-oxopiperidin-3-yl)propanoate;hydrochloride
CID 169257069
tert-butyl 4-[2-[(3R)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
CID 10335583
tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
CID 172548452
tert-butyl N-amino-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
CID 162739122

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
The IUPAC name of 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid (CID 175458576) is 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid.
What is the SMILES notation for 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
The canonical SMILES for 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid is CC(C)(F)CC(C(=O)OC(C)(C)C)C(=O)N(N)C(CC1CCCNC1=O)C(=O)O.
What is the InChIKey of 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
The InChIKey is RNQBUEJYZLNOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN3O6/c1-18(2,3)29-17(28)12(10-19(4,5)20)15(25)23(21)13(16(26)27)9-11-7-6-8-22-14(11)24/h11-13H,6-10,21H2,1-5H3,(H,22,24)(H,26,27).
What are the key properties of 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid has a molecular weight of 417.48 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoyl]amino]-3-(2-oxopiperidin-3-yl)propanoic acid is sourced from PubChem (CID 175458576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).