ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate

C24H47N3O7 — CID 144538646

IUPACditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H47N3O7/c1-22(2,3)32-18(28)14-13-17(20(30)34-24(7,8)9)27-21(31)26-16(12-10-11-15-25)19(29)33-23(4,5)6/h16-17,21,26-27,31H,10-15,25H2,1-9H3/t16-,17-,21?/m0/s1
InChIKeyKGIXZIFERYBWOZ-MVWJYJSVSA-N
MW489.65 g/mol
LogP2.11
Rot. Bonds13

About ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate

ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate (PubChem CID 144538646) has the molecular formula C24H47N3O7 and a molecular weight of 489.65 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate
PubChem CID144538646
Molecular FormulaC24H47N3O7
Molecular Weight489.65 g/mol
Exact Mass489.34
IUPAC Nameditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H47N3O7/c1-22(2,3)32-18(28)14-13-17(20(30)34-24(7,8)9)27-21(31)26-16(12-10-11-15-25)19(29)33-23(4,5)6/h16-17,21,26-27,31H,10-15,25H2,1-9H3/t16-,17-,21?/m0/s1
InChIKeyKGIXZIFERYBWOZ-MVWJYJSVSA-N
XLogP2.11
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 177342324
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
ditert-butyl (2S)-2-[[(2S)-12-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxododecan-2-yl]carbamoylamino]pentanedioate
CID 158728736
tert-butyl 4,8-diaminooctanoate
CID 155444691
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate (CID 144538646) is ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate?
The InChIKey is KGIXZIFERYBWOZ-MVWJYJSVSA-N. The full InChI is InChI=1S/C24H47N3O7/c1-22(2,3)32-18(28)14-13-17(20(30)34-24(7,8)9)27-21(31)26-16(12-10-11-15-25)19(29)33-23(4,5)6/h16-17,21,26-27,31H,10-15,25H2,1-9H3/t16-,17-,21?/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate has a molecular weight of 489.65 g/mol, XLogP of 2.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate is sourced from PubChem (CID 144538646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).