2,2-bis(butoxycarbonylamino)butanedioic acid

C14H24N2O8 — CID 21313448

IUPAC2,2-bis(butoxycarbonylamino)butanedioic acid
SMILESCCCCOC(=O)NC(CC(=O)O)(NC(=O)OCCCC)C(=O)O
InChIInChI=1S/C14H24N2O8/c1-3-5-7-23-12(21)15-14(11(19)20,9-10(17)18)16-13(22)24-8-6-4-2/h3-9H2,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyQQFSMIRQBMUFCS-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.29
Rot. Bonds11

About 2,2-bis(butoxycarbonylamino)butanedioic acid

2,2-bis(butoxycarbonylamino)butanedioic acid (PubChem CID 21313448) has the molecular formula C14H24N2O8 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2,2-bis(butoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(butoxycarbonylamino)butanedioic acid
PubChem CID21313448
Molecular FormulaC14H24N2O8
Molecular Weight348.35 g/mol
Exact Mass348.15
IUPAC Name2,2-bis(butoxycarbonylamino)butanedioic acid
SMILESCCCCOC(=O)NC(CC(=O)O)(NC(=O)OCCCC)C(=O)O
InChIInChI=1S/C14H24N2O8/c1-3-5-7-23-12(21)15-14(11(19)20,9-10(17)18)16-13(22)24-8-6-4-2/h3-9H2,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyQQFSMIRQBMUFCS-UHFFFAOYSA-N
XLogP1.29
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(butoxycarbonylamino)-2-propylpentanoic acid
CID 87963773
2-(butoxycarbonylamino)-2-hydroxypentanoic acid
CID 87889866
butoxycarbonylcarbamic acid
CID 22136826
2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 87697648
butyl N-chlorosulfonylcarbamate
CID 55279204
4-(2-carboxyethyl)-4-(docosoxycarbonylamino)heptanedioic acid
CID 44572434
4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
CID 71593431
3-(butoxycarbonylamino)-3-(cyclopropylcarbamoyl)-4-methylpentanoic acid
CID 142792197
2-(2-butoxycarbonylhydrazinyl)acetic acid
CID 154371551
4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid
CID 54584287
3-butoxy-3-oxopropanoic acid
CID 21201188
butyl N-butylcarbamate;molecular hydrogen
CID 142164887

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(butoxycarbonylamino)butanedioic acid?
The IUPAC name of 2,2-bis(butoxycarbonylamino)butanedioic acid (CID 21313448) is 2,2-bis(butoxycarbonylamino)butanedioic acid.
What is the SMILES notation for 2,2-bis(butoxycarbonylamino)butanedioic acid?
The canonical SMILES for 2,2-bis(butoxycarbonylamino)butanedioic acid is CCCCOC(=O)NC(CC(=O)O)(NC(=O)OCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(butoxycarbonylamino)butanedioic acid?
The InChIKey is QQFSMIRQBMUFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O8/c1-3-5-7-23-12(21)15-14(11(19)20,9-10(17)18)16-13(22)24-8-6-4-2/h3-9H2,1-2H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20).
What are the key properties of 2,2-bis(butoxycarbonylamino)butanedioic acid?
2,2-bis(butoxycarbonylamino)butanedioic acid has a molecular weight of 348.35 g/mol, XLogP of 1.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(butoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 21313448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).