2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid

C21H35N3O4 — CID 142825367

IUPAC2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCCCN)CCN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H35N3O4/c1-21(2,3)28-20(27)24(13-9-5-8-12-22)15-14-23(17-19(25)26)16-18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17,22H2,1-3H3,(H,25,26)
InChIKeySHJVVHNMJIUXEM-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.94
Rot. Bonds12

About 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid

2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid (PubChem CID 142825367) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid
PubChem CID142825367
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCCCN)CCN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H35N3O4/c1-21(2,3)28-20(27)24(13-9-5-8-12-22)15-14-23(17-19(25)26)16-18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17,22H2,1-3H3,(H,25,26)
InChIKeySHJVVHNMJIUXEM-UHFFFAOYSA-N
XLogP2.94
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid?
The IUPAC name of 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid (CID 142825367) is 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid.
What is the SMILES notation for 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid?
The canonical SMILES for 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid is CC(C)(C)OC(=O)N(CCCCCN)CCN(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid?
The InChIKey is SHJVVHNMJIUXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-21(2,3)28-20(27)24(13-9-5-8-12-22)15-14-23(17-19(25)26)16-18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17,22H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid?
2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid has a molecular weight of 393.53 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid is sourced from PubChem (CID 142825367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).