(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid

C22H35N5O7 — CID 70299725

IUPAC(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C)n1cccn1
InChIInChI=1S/C22H35N5O7/c1-19(2,3)22(15(29)30,26-18(32)34-21(7,8)9)13-14(28)24-16(27-12-10-11-23-27)25-17(31)33-20(4,5)6/h10-12H,13H2,1-9H3,(H,26,32)(H,29,30)(H,24,25,28,31)/t22-/m1/s1
InChIKeyWRBQUWBRDKFJLM-JOCHJYFZSA-N
MW481.55 g/mol
LogP2.92
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid

(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid (PubChem CID 70299725) has the molecular formula C22H35N5O7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
PubChem CID70299725
Molecular FormulaC22H35N5O7
Molecular Weight481.55 g/mol
Exact Mass481.25
IUPAC Name(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C)n1cccn1
InChIInChI=1S/C22H35N5O7/c1-19(2,3)22(15(29)30,26-18(32)34-21(7,8)9)13-14(28)24-16(27-12-10-11-23-27)25-17(31)33-20(4,5)6/h10-12H,13H2,1-9H3,(H,26,32)(H,29,30)(H,24,25,28,31)/t22-/m1/s1
InChIKeyWRBQUWBRDKFJLM-JOCHJYFZSA-N
XLogP2.92
TPSA161.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid (CID 70299725) is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid is CC(C)(C)OC(=O)N=C(NC(=O)C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C)n1cccn1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
The InChIKey is WRBQUWBRDKFJLM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H35N5O7/c1-19(2,3)22(15(29)30,26-18(32)34-21(7,8)9)13-14(28)24-16(27-12-10-11-23-27)25-17(31)33-20(4,5)6/h10-12H,13H2,1-9H3,(H,26,32)(H,29,30)(H,24,25,28,31)/t22-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid has a molecular weight of 481.55 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid is sourced from PubChem (CID 70299725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).