3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid

C14H25N3O6 — CID 87809677

IUPAC3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCC(=O)O
InChIInChI=1S/C14H25N3O6/c1-13(2,3)22-11(20)17(12(21)23-14(4,5)6)10(15)16-8-7-9(18)19/h7-8H2,1-6H3,(H2,15,16)(H,18,19)
InChIKeyRQGBDVGRTQXANE-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.95
Rot. Bonds3

About 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid

3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid (PubChem CID 87809677) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
PubChem CID87809677
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCC(=O)O
InChIInChI=1S/C14H25N3O6/c1-13(2,3)22-11(20)17(12(21)23-14(4,5)6)10(15)16-8-7-9(18)19/h7-8H2,1-6H3,(H2,15,16)(H,18,19)
InChIKeyRQGBDVGRTQXANE-UHFFFAOYSA-N
XLogP1.95
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N'-(2-hydroxyethyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87257784
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 10562427
4-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175466863
(4S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodohept-6-enoic acid
CID 89422659
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid?
The IUPAC name of 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid (CID 87809677) is 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid?
The canonical SMILES for 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCC(=O)O.
What is the InChIKey of 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid?
The InChIKey is RQGBDVGRTQXANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-13(2,3)22-11(20)17(12(21)23-14(4,5)6)10(15)16-8-7-9(18)19/h7-8H2,1-6H3,(H2,15,16)(H,18,19).
What are the key properties of 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid?
3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid is sourced from PubChem (CID 87809677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).