4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid

C16H29N3O7 — CID 88888848

IUPAC4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid
SMILESCC(CC(O)C(=O)O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O7/c1-9(8-10(20)11(21)22)17-12(18-13(23)25-15(2,3)4)19-14(24)26-16(5,6)7/h9-10,20H,8H2,1-7H3,(H,21,22)(H2,17,18,19,23,24)
InChIKeyAQHBYOYKQSUXME-UHFFFAOYSA-N
MW375.42 g/mol
LogP1.62
Rot. Bonds4

About 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid

4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid (PubChem CID 88888848) has the molecular formula C16H29N3O7 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid.

Molecular Properties

Compound Name4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid
PubChem CID88888848
Molecular FormulaC16H29N3O7
Molecular Weight375.42 g/mol
Exact Mass375.20
IUPAC Name4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid
SMILESCC(CC(O)C(=O)O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O7/c1-9(8-10(20)11(21)22)17-12(18-13(23)25-15(2,3)4)19-14(24)26-16(5,6)7/h9-10,20H,8H2,1-7H3,(H,21,22)(H2,17,18,19,23,24)
InChIKeyAQHBYOYKQSUXME-UHFFFAOYSA-N
XLogP1.62
TPSA146.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
CID 10576480
tert-butyl N-(N'-butan-2-ylcarbamimidoyl)carbamate
CID 166915171
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 157408081
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid?
The IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid (CID 88888848) is 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid.
What is the SMILES notation for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid?
The canonical SMILES for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid is CC(CC(O)C(=O)O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid?
The InChIKey is AQHBYOYKQSUXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O7/c1-9(8-10(20)11(21)22)17-12(18-13(23)25-15(2,3)4)19-14(24)26-16(5,6)7/h9-10,20H,8H2,1-7H3,(H,21,22)(H2,17,18,19,23,24).
What are the key properties of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid?
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid has a molecular weight of 375.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-hydroxypentanoic acid is sourced from PubChem (CID 88888848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).