2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide

C23H31BrN2O4 — CID 54599011

IUPAC2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
SMILESBr.O=C(O)C(NCCCCCCCNC(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2O4.BrH/c26-22(27)20(18-12-6-4-7-13-18)24-16-10-2-1-3-11-17-25-21(23(28)29)19-14-8-5-9-15-19;/h4-9,12-15,20-21,24-25H,1-3,10-11,16-17H2,(H,26,27)(H,28,29);1H
InChIKeyGBLOSMVYSJRKAP-UHFFFAOYSA-N
MW479.42 g/mol
LogP4.35
Rot. Bonds14

About 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide

2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide (PubChem CID 54599011) has the molecular formula C23H31BrN2O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide.

Molecular Properties

Compound Name2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
PubChem CID54599011
Molecular FormulaC23H31BrN2O4
Molecular Weight479.42 g/mol
Exact Mass478.15
IUPAC Name2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
SMILESBr.O=C(O)C(NCCCCCCCNC(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2O4.BrH/c26-22(27)20(18-12-6-4-7-13-18)24-16-10-2-1-3-11-17-25-21(23(28)29)19-14-8-5-9-15-19;/h4-9,12-15,20-21,24-25H,1-3,10-11,16-17H2,(H,26,27)(H,28,29);1H
InChIKeyGBLOSMVYSJRKAP-UHFFFAOYSA-N
XLogP4.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.35
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-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
(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-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide?
The IUPAC name of 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide (CID 54599011) is 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide.
What is the SMILES notation for 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide?
The canonical SMILES for 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide is Br.O=C(O)C(NCCCCCCCNC(C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide?
The InChIKey is GBLOSMVYSJRKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.BrH/c26-22(27)20(18-12-6-4-7-13-18)24-16-10-2-1-3-11-17-25-21(23(28)29)19-14-8-5-9-15-19;/h4-9,12-15,20-21,24-25H,1-3,10-11,16-17H2,(H,26,27)(H,28,29);1H.
What are the key properties of 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide?
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide has a molecular weight of 479.42 g/mol, XLogP of 4.35, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide is sourced from PubChem (CID 54599011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).