2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid

C18H26N2O5 — CID 158273995

IUPAC2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)Cc1ccccc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-13(21)20(12-16(22)23)11-15-9-7-6-8-14(15)10-19(5)17(24)25-18(2,3)4/h6-9H,10-12H2,1-5H3,(H,22,23)
InChIKeyPNDSEDKUGQEVQV-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.49
Rot. Bonds6

About 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid

2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid (PubChem CID 158273995) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
PubChem CID158273995
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)Cc1ccccc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-13(21)20(12-16(22)23)11-15-9-7-6-8-14(15)10-19(5)17(24)25-18(2,3)4/h6-9H,10-12H2,1-5H3,(H,22,23)
InChIKeyPNDSEDKUGQEVQV-UHFFFAOYSA-N
XLogP2.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 25180911
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 107242385
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid (CID 158273995) is 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid is CC(=O)N(CC(=O)O)Cc1ccccc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid?
The InChIKey is PNDSEDKUGQEVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-13(21)20(12-16(22)23)11-15-9-7-6-8-14(15)10-19(5)17(24)25-18(2,3)4/h6-9H,10-12H2,1-5H3,(H,22,23).
What are the key properties of 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid?
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 158273995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).