2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid

C20H31N3O3 — CID 129476372

IUPAC2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESC[C@@H](C(=O)N1CCC[C@@H](N(C)CC(=O)O)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-16(21(2)14-17-8-5-4-6-9-17)20(26)23-12-7-10-18(11-13-23)22(3)15-19(24)25/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,24,25)/t16-,18+/m0/s1
InChIKeyPZFHABOBOAQCLQ-FUHWJXTLSA-N
MW361.49 g/mol
LogP1.90
Rot. Bonds7

About 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid

2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 129476372) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID129476372
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESC[C@@H](C(=O)N1CCC[C@@H](N(C)CC(=O)O)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-16(21(2)14-17-8-5-4-6-9-17)20(26)23-12-7-10-18(11-13-23)22(3)15-19(24)25/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,24,25)/t16-,18+/m0/s1
InChIKeyPZFHABOBOAQCLQ-FUHWJXTLSA-N
XLogP1.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
(2R)-2-[benzyl(methyl)amino]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 15351860
2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
2-[methyl-[(4-methylphenyl)methyl]amino]-1-piperidin-1-ylpropan-1-one
CID 78786460
2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one
CID 119040518
2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399156
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399166
2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167
2-[cyclopentyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]acetic acid
CID 60833964

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid (CID 129476372) is 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid is C[C@@H](C(=O)N1CCC[C@@H](N(C)CC(=O)O)CC1)N(C)Cc1ccccc1.
What is the InChIKey of 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is PZFHABOBOAQCLQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16(21(2)14-17-8-5-4-6-9-17)20(26)23-12-7-10-18(11-13-23)22(3)15-19(24)25/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,24,25)/t16-,18+/m0/s1.
What are the key properties of 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 361.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129476372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).