ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C18H33NO7 — CID 102004003

IUPACditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-16(2,3)24-13(21)11(19-15(23)26-18(7,8)9)10-12(20)14(22)25-17(4,5)6/h11-12,20H,10H2,1-9H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyMZZAEIAAOFQOTM-RYUDHWBXSA-N
MW375.46 g/mol
LogP2.31
Rot. Bonds5

About ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 102004003) has the molecular formula C18H33NO7 and a molecular weight of 375.46 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID102004003
Molecular FormulaC18H33NO7
Molecular Weight375.46 g/mol
Exact Mass375.23
IUPAC Nameditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-16(2,3)24-13(21)11(19-15(23)26-18(7,8)9)10-12(20)14(22)25-17(4,5)6/h11-12,20H,10H2,1-9H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyMZZAEIAAOFQOTM-RYUDHWBXSA-N
XLogP2.31
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 102004003) is ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](C[C@H](O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is MZZAEIAAOFQOTM-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H33NO7/c1-16(2,3)24-13(21)11(19-15(23)26-18(7,8)9)10-12(20)14(22)25-17(4,5)6/h11-12,20H,10H2,1-9H3,(H,19,23)/t11-,12-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 375.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 102004003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).