2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid

C20H29N3O4 — CID 122091846

IUPAC2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCOc1cc(C)cc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1C
InChIInChI=1S/C20H29N3O4/c1-12-6-17(13(2)18(7-12)27-3)22-20(26)21-15-8-16(9-15)23(11-19(24)25)10-14-4-5-14/h6-7,14-16H,4-5,8-11H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyPJTZREIGHSCAIV-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.76
Rot. Bonds8

About 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122091846) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122091846
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCOc1cc(C)cc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1C
InChIInChI=1S/C20H29N3O4/c1-12-6-17(13(2)18(7-12)27-3)22-20(26)21-15-8-16(9-15)23(11-19(24)25)10-14-4-5-14/h6-7,14-16H,4-5,8-11H2,1-3H3,(H,24,25)(H2,21,22,26)
InChIKeyPJTZREIGHSCAIV-UHFFFAOYSA-N
XLogP2.76
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
2-[cyclopropylmethyl-[3-[(3,4-dimethoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073765
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122079542
2-[cyclopropylmethyl-[3-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086827
2-[cyclopropylmethyl-[3-[(5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087851
2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122087273
2-[[3-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122085038
4-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091843
2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073782
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071896

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122091846) is 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid is COc1cc(C)cc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1C.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is PJTZREIGHSCAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-12-6-17(13(2)18(7-12)27-3)22-20(26)21-15-8-16(9-15)23(11-19(24)25)10-14-4-5-14/h6-7,14-16H,4-5,8-11H2,1-3H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122091846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).