2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide

C21H27BrN2O4 — CID 54603034

IUPAC2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
SMILESBr.O=C(O)C(NCCCCCNC(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O4.BrH/c24-20(25)18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21(26)27)17-12-6-2-7-13-17;/h1-2,4-7,10-13,18-19,22-23H,3,8-9,14-15H2,(H,24,25)(H,26,27);1H
InChIKeyVZPLQPNFAGOPRG-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.57
Rot. Bonds12

About 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide

2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide (PubChem CID 54603034) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide.

Molecular Properties

Compound Name2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
PubChem CID54603034
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
SMILESBr.O=C(O)C(NCCCCCNC(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O4.BrH/c24-20(25)18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21(26)27)17-12-6-2-7-13-17;/h1-2,4-7,10-13,18-19,22-23H,3,8-9,14-15H2,(H,24,25)(H,26,27);1H
InChIKeyVZPLQPNFAGOPRG-UHFFFAOYSA-N
XLogP3.57
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
2-(4-methoxybutylamino)-2-phenylacetic acid
CID 104648437
2-(4-hydroxypentylamino)-2-phenylacetic acid
CID 106136977
2-(2-fluoroethylamino)-2-phenylacetic acid
CID 80695440
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
(2R)-2-phenyl-2-(3-phenylbutylamino)acetic acid
CID 122038049
(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
CID 122038559
(2R)-2-phenyl-2-(phosphonomethylamino)acetic acid
CID 10610342
ethyl 2-(5-hydroxypentylamino)-2-phenylacetate
CID 107318255
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
2-(butylamino)-2-phenylacetamide
CID 14569005

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide?
The IUPAC name of 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide (CID 54603034) is 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide.
What is the SMILES notation for 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide?
The canonical SMILES for 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide is Br.O=C(O)C(NCCCCCNC(C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide?
The InChIKey is VZPLQPNFAGOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.BrH/c24-20(25)18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21(26)27)17-12-6-2-7-13-17;/h1-2,4-7,10-13,18-19,22-23H,3,8-9,14-15H2,(H,24,25)(H,26,27);1H.
What are the key properties of 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide?
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide has a molecular weight of 451.36 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide is sourced from PubChem (CID 54603034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).