(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid

C16H20N2O7 — CID 91319275

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C(=O)O)C(=O)c1ccncc1)C(=O)O
InChIInChI=1S/C16H20N2O7/c1-16(2,3)25-15(24)18-11(14(22)23)8-10(13(20)21)12(19)9-4-6-17-7-5-9/h4-7,10-11H,8H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)/t10?,11-/m0/s1
InChIKeyMSXBTHFDDJLGAD-DTIOYNMSSA-N
MW352.34 g/mol
LogP1.33
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid (PubChem CID 91319275) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid
PubChem CID91319275
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C(=O)O)C(=O)c1ccncc1)C(=O)O
InChIInChI=1S/C16H20N2O7/c1-16(2,3)25-15(24)18-11(14(22)23)8-10(13(20)21)12(19)9-4-6-17-7-5-9/h4-7,10-11H,8H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)/t10?,11-/m0/s1
InChIKeyMSXBTHFDDJLGAD-DTIOYNMSSA-N
XLogP1.33
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864496
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid (CID 91319275) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid is CC(C)(C)OC(=O)N[C@@H](CC(C(=O)O)C(=O)c1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid?
The InChIKey is MSXBTHFDDJLGAD-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-16(2,3)25-15(24)18-11(14(22)23)8-10(13(20)21)12(19)9-4-6-17-7-5-9/h4-7,10-11H,8H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid has a molecular weight of 352.34 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(pyridine-4-carbonyl)pentanedioic acid is sourced from PubChem (CID 91319275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).