(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid

C14H24N2O5 — CID 50998131

IUPAC(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H24N2O5/c1-9(12(18)19)16-8-6-5-7-10(11(16)17)15-13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,20)(H,18,19)/t9-,10+/m1/s1
InChIKeyCAKZYEGRDMPHCV-ZJUUUORDSA-N
MW300.36 g/mol
LogP1.37
Rot. Bonds3

About (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid

(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid (PubChem CID 50998131) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
PubChem CID50998131
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H24N2O5/c1-9(12(18)19)16-8-6-5-7-10(11(16)17)15-13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,20)(H,18,19)/t9-,10+/m1/s1
InChIKeyCAKZYEGRDMPHCV-ZJUUUORDSA-N
XLogP1.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
CID 21101908
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
tert-butyl N-[(3S)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate
CID 15603017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid (CID 50998131) is (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid is C[C@H](C(=O)O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid?
The InChIKey is CAKZYEGRDMPHCV-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-9(12(18)19)16-8-6-5-7-10(11(16)17)15-13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,20)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid?
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid is sourced from PubChem (CID 50998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).