2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid

C14H22N2O7 — CID 59012786

IUPAC2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NCCCC(C(=O)O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H22N2O7/c1-2-11(17)15-7-3-4-10(14(22)23)16(8-5-12(18)19)9-6-13(20)21/h2,10H,1,3-9H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyFEINVRILVSMWCE-UHFFFAOYSA-N
MW330.34 g/mol
LogP-0.23
Rot. Bonds13

About 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid

2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid (PubChem CID 59012786) has the molecular formula C14H22N2O7 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid
PubChem CID59012786
Molecular FormulaC14H22N2O7
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NCCCC(C(=O)O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H22N2O7/c1-2-11(17)15-7-3-4-10(14(22)23)16(8-5-12(18)19)9-6-13(20)21/h2,10H,1,3-9H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyFEINVRILVSMWCE-UHFFFAOYSA-N
XLogP-0.23
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid (CID 59012786) is 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid is C=CC(=O)NCCCC(C(=O)O)N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid?
The InChIKey is FEINVRILVSMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O7/c1-2-11(17)15-7-3-4-10(14(22)23)16(8-5-12(18)19)9-6-13(20)21/h2,10H,1,3-9H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid?
2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid has a molecular weight of 330.34 g/mol, XLogP of -0.23, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-carboxyethyl)amino]-5-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 59012786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).