2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid

C17H32N4O3 — CID 122014146

IUPAC2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCCN1CCC[C@H]1CNC(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C17H32N4O3/c1-3-7-21-8-5-6-14(21)11-18-17(24)19-13-9-15(10-13)20(4-2)12-16(22)23/h13-15H,3-12H2,1-2H3,(H,22,23)(H2,18,19,24)/t13?,14-,15?/m0/s1
InChIKeyMBPBKXAEJMAOHV-SLTAFYQDSA-N
MW340.47 g/mol
LogP1.10
Rot. Bonds9

About 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122014146) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122014146
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCCN1CCC[C@H]1CNC(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C17H32N4O3/c1-3-7-21-8-5-6-14(21)11-18-17(24)19-13-9-15(10-13)20(4-2)12-16(22)23/h13-15H,3-12H2,1-2H3,(H,22,23)(H2,18,19,24)/t13?,14-,15?/m0/s1
InChIKeyMBPBKXAEJMAOHV-SLTAFYQDSA-N
XLogP1.10
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001579
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[[3-[(2,3-dimethylcyclohexyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012717
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[[1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122001416
2-[[3-[(1-cyclopropylcyclobutyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007560
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[ethyl-[3-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026142
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015243
2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012449

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122014146) is 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid is CCCN1CCC[C@H]1CNC(=O)NC1CC(N(CC)CC(=O)O)C1.
What is the InChIKey of 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is MBPBKXAEJMAOHV-SLTAFYQDSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-3-7-21-8-5-6-14(21)11-18-17(24)19-13-9-15(10-13)20(4-2)12-16(22)23/h13-15H,3-12H2,1-2H3,(H,22,23)(H2,18,19,24)/t13?,14-,15?/m0/s1.
What are the key properties of 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 340.47 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122014146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).