sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid

C14H23N3NaO3+ — CID 22118026

IUPACsodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid
SMILESNCCNCCNC(COCc1ccccc1)C(=O)O.[Na+]
InChIInChI=1S/C14H23N3O3.Na/c15-6-7-16-8-9-17-13(14(18)19)11-20-10-12-4-2-1-3-5-12;/h1-5,13,16-17H,6-11,15H2,(H,18,19);/q;+1
InChIKeyRJANJOMQDRQKED-UHFFFAOYSA-N
MW304.35 g/mol
LogP-3.20
Rot. Bonds11

About sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid

sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid (PubChem CID 22118026) has the molecular formula C14H23N3NaO3+ and a molecular weight of 304.35 g/mol. Its IUPAC name is sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Namesodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid
PubChem CID22118026
Molecular FormulaC14H23N3NaO3+
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Namesodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid
SMILESNCCNCCNC(COCc1ccccc1)C(=O)O.[Na+]
InChIInChI=1S/C14H23N3O3.Na/c15-6-7-16-8-9-17-13(14(18)19)11-20-10-12-4-2-1-3-5-12;/h1-5,13,16-17H,6-11,15H2,(H,18,19);/q;+1
InChIKeyRJANJOMQDRQKED-UHFFFAOYSA-N
XLogP-3.20
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane
CID 143425739
2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid
CID 11162055
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2R)-2-(benzylsulfonylamino)-3-phenylmethoxypropanoic acid
CID 11163898
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 101344202
N'-(2-phenylmethoxyethyl)propane-1,3-diamine
CID 130536795
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid?
The IUPAC name of sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid (CID 22118026) is sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid is NCCNCCNC(COCc1ccccc1)C(=O)O.[Na+].
What is the InChIKey of sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid?
The InChIKey is RJANJOMQDRQKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3.Na/c15-6-7-16-8-9-17-13(14(18)19)11-20-10-12-4-2-1-3-5-12;/h1-5,13,16-17H,6-11,15H2,(H,18,19);/q;+1.
What are the key properties of sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid?
sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid has a molecular weight of 304.35 g/mol, XLogP of -3.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 22118026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).