2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid

C22H26FN3O3 — CID 175601231

IUPAC2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
SMILESNC(CCN(Cc1ccccc1NC(=O)c1cccc(F)c1)CC1CC1)C(=O)O
InChIInChI=1S/C22H26FN3O3/c23-18-6-3-5-16(12-18)21(27)25-20-7-2-1-4-17(20)14-26(13-15-8-9-15)11-10-19(24)22(28)29/h1-7,12,15,19H,8-11,13-14,24H2,(H,25,27)(H,28,29)
InChIKeyVRUFUDOFRPPLRJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.09
Rot. Bonds10

About 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid

2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid (PubChem CID 175601231) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
PubChem CID175601231
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
SMILESNC(CCN(Cc1ccccc1NC(=O)c1cccc(F)c1)CC1CC1)C(=O)O
InChIInChI=1S/C22H26FN3O3/c23-18-6-3-5-16(12-18)21(27)25-20-7-2-1-4-17(20)14-26(13-15-8-9-15)11-10-19(24)22(28)29/h1-7,12,15,19H,8-11,13-14,24H2,(H,25,27)(H,28,29)
InChIKeyVRUFUDOFRPPLRJ-UHFFFAOYSA-N
XLogP3.09
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
CID 175601170
N-[2-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-3-fluorobenzamide
CID 23960191
N-[2-[2-[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]amino]-2-oxoethyl]phenyl]-3-fluorobenzamide
CID 23934073
3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
CID 126273948
N-[(2-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 23824862
N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 23962180
N-[2-(cyclopropylmethyl)phenyl]benzamide
CID 91703615
3-[cyclopropylmethyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 126835331
3-fluoro-N-(2-hydroxyphenyl)benzamide
CID 45029698
N-(2-acetamidophenyl)-3-fluorobenzamide
CID 877390
2-amino-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]butanoic acid
CID 175601204
N-[2-(3-aminopropanoylamino)phenyl]-3-fluorobenzamide
CID 82034350

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid (CID 175601231) is 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid is NC(CCN(Cc1ccccc1NC(=O)c1cccc(F)c1)CC1CC1)C(=O)O.
What is the InChIKey of 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
The InChIKey is VRUFUDOFRPPLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c23-18-6-3-5-16(12-18)21(27)25-20-7-2-1-4-17(20)14-26(13-15-8-9-15)11-10-19(24)22(28)29/h1-7,12,15,19H,8-11,13-14,24H2,(H,25,27)(H,28,29).
What are the key properties of 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 175601231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).