(2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid

C16H28N2O7 — CID 90968149

IUPAC(2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid
SMILESCC(C)CCC(=O)N(NC(=O)OC(C)(C)C)[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O7/c1-10(2)6-8-12(19)18(17-15(24)25-16(3,4)5)11(14(22)23)7-9-13(20)21/h10-11H,6-9H2,1-5H3,(H,17,24)(H,20,21)(H,22,23)/t11-/m1/s1
InChIKeyFVUMGYMBUZEJAQ-LLVKDONJSA-N
MW360.41 g/mol
LogP2.01
Rot. Bonds8

About (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid

(2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid (PubChem CID 90968149) has the molecular formula C16H28N2O7 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid
PubChem CID90968149
Molecular FormulaC16H28N2O7
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC Name(2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid
SMILESCC(C)CCC(=O)N(NC(=O)OC(C)(C)C)[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O7/c1-10(2)6-8-12(19)18(17-15(24)25-16(3,4)5)11(14(22)23)7-9-13(20)21/h10-11H,6-9H2,1-5H3,(H,17,24)(H,20,21)(H,22,23)/t11-/m1/s1
InChIKeyFVUMGYMBUZEJAQ-LLVKDONJSA-N
XLogP2.01
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
tert-butyl 4-methylpentanoate
CID 14724205
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]pentanoic acid
CID 170107362
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 88742479
magnesium;hydride;4-methylpentanoic acid
CID 174689724
7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 135149085
(2R)-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanoyl]amino]propanoic acid
CID 102482356
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid (CID 90968149) is (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid is CC(C)CCC(=O)N(NC(=O)OC(C)(C)C)[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid?
The InChIKey is FVUMGYMBUZEJAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H28N2O7/c1-10(2)6-8-12(19)18(17-15(24)25-16(3,4)5)11(14(22)23)7-9-13(20)21/h10-11H,6-9H2,1-5H3,(H,17,24)(H,20,21)(H,22,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid?
(2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid has a molecular weight of 360.41 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-methylpentanoyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanedioic acid is sourced from PubChem (CID 90968149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).