4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid

C22H31N3O6 — CID 175203285

IUPAC4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(30)24-17(11-12-18(26)25-13-5-4-6-14-25)19(27)23-16-9-7-15(8-10-16)20(28)29/h7-10,17H,4-6,11-14H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t17-/m0/s1
InChIKeyBPQRNLHYQQHPIQ-KRWDZBQOSA-N
MW433.51 g/mol
LogP3.01
Rot. Bonds7

About 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid

4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid (PubChem CID 175203285) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
PubChem CID175203285
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(30)24-17(11-12-18(26)25-13-5-4-6-14-25)19(27)23-16-9-7-15(8-10-16)20(28)29/h7-10,17H,4-6,11-14H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t17-/m0/s1
InChIKeyBPQRNLHYQQHPIQ-KRWDZBQOSA-N
XLogP3.01
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 22494711
4-amino-1-piperidin-1-ylpentan-1-one;tert-butyl N-(5-oxo-5-piperidin-1-ylpentan-2-yl)carbamate
CID 157280144
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
CID 166748879
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid (CID 175203285) is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid?
The InChIKey is BPQRNLHYQQHPIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-22(2,3)31-21(30)24-17(11-12-18(26)25-13-5-4-6-14-25)19(27)23-16-9-7-15(8-10-16)20(28)29/h7-10,17H,4-6,11-14H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t17-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid?
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid has a molecular weight of 433.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid is sourced from PubChem (CID 175203285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).