2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C20H32N4O3 — CID 122014573

IUPAC2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N[C@H](C)CN(C)Cc2ccccc2)C1
InChIInChI=1S/C20H32N4O3/c1-4-24(14-19(25)26)18-10-17(11-18)22-20(27)21-15(2)12-23(3)13-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14H2,1-3H3,(H,25,26)(H2,21,22,27)/t15-,17?,18?/m1/s1
InChIKeyBWWVHKCQFOGFGX-FAEJEUNOSA-N
MW376.50 g/mol
LogP1.74
Rot. Bonds10

About 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122014573) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122014573
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N[C@H](C)CN(C)Cc2ccccc2)C1
InChIInChI=1S/C20H32N4O3/c1-4-24(14-19(25)26)18-10-17(11-18)22-20(27)21-15(2)12-23(3)13-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14H2,1-3H3,(H,25,26)(H2,21,22,27)/t15-,17?,18?/m1/s1
InChIKeyBWWVHKCQFOGFGX-FAEJEUNOSA-N
XLogP1.74
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122014720
2-[[3-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025536
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[[3-[[benzyl(propyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027054
2-[ethyl-[3-[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026092
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[ethyl-[3-[1-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005693
2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[(2-methyl-3-phenylpropyl)amino]cyclobutyl]amino]acetic acid
CID 122042670

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122014573) is 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N[C@H](C)CN(C)Cc2ccccc2)C1.
What is the InChIKey of 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is BWWVHKCQFOGFGX-FAEJEUNOSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-24(14-19(25)26)18-10-17(11-18)22-20(27)21-15(2)12-23(3)13-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14H2,1-3H3,(H,25,26)(H2,21,22,27)/t15-,17?,18?/m1/s1.
What are the key properties of 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122014573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).