2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine

C17H33N3O7 — CID 143996964

IUPAC2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine
SMILESCCCCCC(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.CCCN
InChIInChI=1S/C14H24N2O7.C3H9N/c1-2-3-4-5-11(17)16(10-14(22)23)7-6-15(8-12(18)19)9-13(20)21;1-2-3-4/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23);2-4H2,1H3
InChIKeyWWQHKQKJDJADRZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.31
Rot. Bonds14

About 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine

2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine (PubChem CID 143996964) has the molecular formula C17H33N3O7 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine
PubChem CID143996964
Molecular FormulaC17H33N3O7
Molecular Weight391.47 g/mol
Exact Mass391.23
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine
SMILESCCCCCC(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.CCCN
InChIInChI=1S/C14H24N2O7.C3H9N/c1-2-3-4-5-11(17)16(10-14(22)23)7-6-15(8-12(18)19)9-13(20)21;1-2-3-4/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23);2-4H2,1H3
InChIKeyWWQHKQKJDJADRZ-UHFFFAOYSA-N
XLogP0.31
TPSA161.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[octadecanoyl(pentyl)amino]acetic acid
CID 175340865
2-[butyl(octadecanoyl)amino]acetic acid
CID 175340712
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[hexadecyl(nonanoyl)amino]acetic acid
CID 138918698
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
ethyl 2-[2-[dodecanoyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate;hydroxylamine
CID 143996963
N,N-diethyloctadecanamide;propan-1-amine;hydrobromide
CID 174816877
3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
CID 19347829
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;icosakis(pentanoic acid)
CID 173206314

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine (CID 143996964) is 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine is CCCCCC(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.CCCN.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine?
The InChIKey is WWQHKQKJDJADRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O7.C3H9N/c1-2-3-4-5-11(17)16(10-14(22)23)7-6-15(8-12(18)19)9-13(20)21;1-2-3-4/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23);2-4H2,1H3.
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine?
2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine has a molecular weight of 391.47 g/mol, XLogP of 0.31, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]ethyl]amino]acetic acid;propan-1-amine is sourced from PubChem (CID 143996964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).