benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate

C21H32N2O6 — CID 158511870

IUPACbenzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate
SMILESCC(C)(C)OC=O.CC(N)C(=O)C[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H22N2O4.C5H10O2/c1-11(17)14(19)9-13(16(18)21)7-8-15(20)22-10-12-5-3-2-4-6-12;1-5(2,3)7-4-6/h2-6,11,13H,7-10,17H2,1H3,(H2,18,21);4H,1-3H3/t11?,13-;/m1./s1
InChIKeyHLDUBWHEBMGKHU-ASSPZCQQSA-N
MW408.50 g/mol
LogP1.88
Rot. Bonds10

About benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate

benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate (PubChem CID 158511870) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate.

Molecular Properties

Compound Namebenzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate
PubChem CID158511870
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namebenzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate
SMILESCC(C)(C)OC=O.CC(N)C(=O)C[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H22N2O4.C5H10O2/c1-11(17)14(19)9-13(16(18)21)7-8-15(20)22-10-12-5-3-2-4-6-12;1-5(2,3)7-4-6/h2-6,11,13H,7-10,17H2,1H3,(H2,18,21);4H,1-3H3/t11?,13-;/m1./s1
InChIKeyHLDUBWHEBMGKHU-ASSPZCQQSA-N
XLogP1.88
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate
CID 163677412
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid
CID 161158120
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate?
The IUPAC name of benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate (CID 158511870) is benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate.
What is the SMILES notation for benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate?
The canonical SMILES for benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate is CC(C)(C)OC=O.CC(N)C(=O)C[C@@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate?
The InChIKey is HLDUBWHEBMGKHU-ASSPZCQQSA-N. The full InChI is InChI=1S/C16H22N2O4.C5H10O2/c1-11(17)14(19)9-13(16(18)21)7-8-15(20)22-10-12-5-3-2-4-6-12;1-5(2,3)7-4-6/h2-6,11,13H,7-10,17H2,1H3,(H2,18,21);4H,1-3H3/t11?,13-;/m1./s1.
What are the key properties of benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate?
benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate has a molecular weight of 408.50 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-7-amino-4-carbamoyl-6-oxooctanoate;tert-butyl formate is sourced from PubChem (CID 158511870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).