2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C19H24N4O3 — CID 122087273

IUPAC2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCc1c(C#N)cccc1NC(=O)NC1CC(N(CC(=O)O)CC2CC2)C1
InChIInChI=1S/C19H24N4O3/c1-12-14(9-20)3-2-4-17(12)22-19(26)21-15-7-16(8-15)23(11-18(24)25)10-13-5-6-13/h2-4,13,15-16H,5-8,10-11H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyMQTXHKQSVUADAH-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.32
Rot. Bonds7

About 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122087273) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122087273
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCc1c(C#N)cccc1NC(=O)NC1CC(N(CC(=O)O)CC2CC2)C1
InChIInChI=1S/C19H24N4O3/c1-12-14(9-20)3-2-4-17(12)22-19(26)21-15-7-16(8-15)23(11-18(24)25)10-13-5-6-13/h2-4,13,15-16H,5-8,10-11H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyMQTXHKQSVUADAH-UHFFFAOYSA-N
XLogP2.32
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086827
2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091846
2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122079542
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
2-[cyclopropylmethyl-[3-[[4-(methylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074740
2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076099
2-[[3-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122085038
2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086504
2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073782
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122087273) is 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is Cc1c(C#N)cccc1NC(=O)NC1CC(N(CC(=O)O)CC2CC2)C1.
What is the InChIKey of 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is MQTXHKQSVUADAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-14(9-20)3-2-4-17(12)22-19(26)21-15-7-16(8-15)23(11-18(24)25)10-13-5-6-13/h2-4,13,15-16H,5-8,10-11H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 356.43 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122087273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).