ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate

C23H36N2O6 — CID 175793762

IUPACditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O6/c1-21(2,3)30-18(26)23(24,19(27)31-22(4,5)6)14-10-11-15-25-20(28)29-16-17-12-8-7-9-13-17/h7-9,12-13H,10-11,14-16,24H2,1-6H3,(H,25,28)
InChIKeyVWLQOJNWLBCKMO-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.46
Rot. Bonds9

About ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate

ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate (PubChem CID 175793762) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
PubChem CID175793762
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Nameditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O6/c1-21(2,3)30-18(26)23(24,19(27)31-22(4,5)6)14-10-11-15-25-20(28)29-16-17-12-8-7-9-13-17/h7-9,12-13H,10-11,14-16,24H2,1-6H3,(H,25,28)
InChIKeyVWLQOJNWLBCKMO-UHFFFAOYSA-N
XLogP3.46
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate
CID 57202383
3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 149436851
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
tert-butyl (2R,4S)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]octanoate
CID 175983364
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
The IUPAC name of ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate (CID 175793762) is ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
The canonical SMILES for ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate is CC(C)(C)OC(=O)C(N)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
The InChIKey is VWLQOJNWLBCKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-21(2,3)30-18(26)23(24,19(27)31-22(4,5)6)14-10-11-15-25-20(28)29-16-17-12-8-7-9-13-17/h7-9,12-13H,10-11,14-16,24H2,1-6H3,(H,25,28).
What are the key properties of ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate has a molecular weight of 436.55 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate is sourced from PubChem (CID 175793762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).