2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

C19H32N3O5+ — CID 168911388

IUPAC2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCCOCCC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C19H31N3O5/c1-22(2,3)9-11-27-13-12-26-10-8-18(23)21-16-6-4-15(5-7-16)14-17(20)19(24)25/h4-7,17H,8-14,20H2,1-3H3,(H-,21,23,24,25)/p+1/t17-/m0/s1
InChIKeyZDKWCUNDJRBTKH-KRWDZBQOSA-O
MW382.48 g/mol
LogP0.71
Rot. Bonds13

About 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 168911388) has the molecular formula C19H32N3O5+ and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
PubChem CID168911388
Molecular FormulaC19H32N3O5+
Molecular Weight382.48 g/mol
Exact Mass382.23
IUPAC Name2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCCOCCC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C19H31N3O5/c1-22(2,3)9-11-27-13-12-26-10-8-18(23)21-16-6-4-15(5-7-16)14-17(20)19(24)25/h4-7,17H,8-14,20H2,1-3H3,(H-,21,23,24,25)/p+1/t17-/m0/s1
InChIKeyZDKWCUNDJRBTKH-KRWDZBQOSA-O
XLogP0.71
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
CID 155319756
2-amino-3-[4-[[4-(carbamoylamino)-3-oxobutanoyl]amino]phenyl]propanoic acid
CID 87131224
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
N-[4-(aminomethyl)phenyl]-3-(2-butoxyethoxy)propanamide
CID 28996025
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid
CID 23271553
2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
CID 168911379

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (CID 168911388) is 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is C[N+](C)(C)CCOCCOCCC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The InChIKey is ZDKWCUNDJRBTKH-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H31N3O5/c1-22(2,3)9-11-27-13-12-26-10-8-18(23)21-16-6-4-15(5-7-16)14-17(20)19(24)25/h4-7,17H,8-14,20H2,1-3H3,(H-,21,23,24,25)/p+1/t17-/m0/s1.
What are the key properties of 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 382.48 g/mol, XLogP of 0.71, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 168911388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).