2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid

C16H29N3O3 — CID 122016603

IUPAC2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC[C@@H]2C[C@H]2C(C)C)C1
InChIInChI=1S/C16H29N3O3/c1-4-19(9-15(20)21)13-6-12(7-13)18-16(22)17-8-11-5-14(11)10(2)3/h10-14H,4-9H2,1-3H3,(H,20,21)(H2,17,18,22)/t11-,12?,13?,14-/m0/s1
InChIKeyOOWHJVKNCLOEBJ-ABXWRUBCSA-N
MW311.43 g/mol
LogP1.52
Rot. Bonds8

About 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122016603) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122016603
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC[C@@H]2C[C@H]2C(C)C)C1
InChIInChI=1S/C16H29N3O3/c1-4-19(9-15(20)21)13-6-12(7-13)18-16(22)17-8-11-5-14(11)10(2)3/h10-14H,4-9H2,1-3H3,(H,20,21)(H2,17,18,22)/t11-,12?,13?,14-/m0/s1
InChIKeyOOWHJVKNCLOEBJ-ABXWRUBCSA-N
XLogP1.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

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-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[ethyl-[3-[(3-propan-2-ylcyclohexyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122000847
2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007958
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[ethyl-[3-(2-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122014845
2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122011167
2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122014146

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122016603) is 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC[C@@H]2C[C@H]2C(C)C)C1.
What is the InChIKey of 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is OOWHJVKNCLOEBJ-ABXWRUBCSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-4-19(9-15(20)21)13-6-12(7-13)18-16(22)17-8-11-5-14(11)10(2)3/h10-14H,4-9H2,1-3H3,(H,20,21)(H2,17,18,22)/t11-,12?,13?,14-/m0/s1.
What are the key properties of 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 311.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122016603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).