3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide

C18H36N2O4 — CID 158012877

IUPAC3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)CC(=O)O)C(C)C.CCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C9H17NO3.C9H19NO/c1-6(2)10(7(3)4)8(11)5-9(12)13;1-6-9(11)10(7(2)3)8(4)5/h6-7H,5H2,1-4H3,(H,12,13);7-8H,6H2,1-5H3
InChIKeyFFCMARCKOVCXTG-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.15
Rot. Bonds7

About 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide

3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide (PubChem CID 158012877) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide
PubChem CID158012877
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)CC(=O)O)C(C)C.CCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C9H17NO3.C9H19NO/c1-6(2)10(7(3)4)8(11)5-9(12)13;1-6-9(11)10(7(2)3)8(4)5/h6-7H,5H2,1-4H3,(H,12,13);7-8H,6H2,1-5H3
InChIKeyFFCMARCKOVCXTG-UHFFFAOYSA-N
XLogP3.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
CID 15546984
2-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442430
2-[butan-2-yl-[2-[di(propan-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 54925680
N-(1-cyclopropylethyl)-N-propan-2-ylpropanamide
CID 134402132
3-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60988088
3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
CID 121390047
2-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258275
2-hydroxypropanoic acid;propanedioic acid;propanoic acid
CID 172861837
2-(dimethylamino)-N,N-di(propan-2-yl)acetamide
CID 15050138
3-[cyclopropyl(ethyl)amino]-3-oxopropanoic acid
CID 62231745
(2S)-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]propanoic acid
CID 104876420
2-[carboxymethyl(propanoyl)amino]acetic acid
CID 18934284

Frequently Asked Questions

What is the IUPAC name of 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide?
The IUPAC name of 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide (CID 158012877) is 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)CC(=O)O)C(C)C.CCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide?
The InChIKey is FFCMARCKOVCXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C9H19NO/c1-6(2)10(7(3)4)8(11)5-9(12)13;1-6-9(11)10(7(2)3)8(4)5/h6-7H,5H2,1-4H3,(H,12,13);7-8H,6H2,1-5H3.
What are the key properties of 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide?
3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide has a molecular weight of 344.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 158012877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).