tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate

C31H33N3O5 — CID 67637101

IUPACtert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C31H33N3O5/c1-31(2,3)39-30(38)34(29(37)24(32)19-20-11-5-4-6-12-20)18-10-17-33-25-16-9-15-23-26(25)28(36)22-14-8-7-13-21(22)27(23)35/h4-9,11-16,24,33H,10,17-19,32H2,1-3H3/t24-/m1/s1
InChIKeyVIRFOZWPXNBVGI-XMMPIXPASA-N
MW527.62 g/mol
LogP4.60
Rot. Bonds8

About tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate

tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate (PubChem CID 67637101) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate
PubChem CID67637101
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nametert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C31H33N3O5/c1-31(2,3)39-30(38)34(29(37)24(32)19-20-11-5-4-6-12-20)18-10-17-33-25-16-9-15-23-26(25)28(36)22-14-8-7-13-21(22)27(23)35/h4-9,11-16,24,33H,10,17-19,32H2,1-3H3/t24-/m1/s1
InChIKeyVIRFOZWPXNBVGI-XMMPIXPASA-N
XLogP4.60
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate (CID 67637101) is tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?
The InChIKey is VIRFOZWPXNBVGI-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33N3O5/c1-31(2,3)39-30(38)34(29(37)24(32)19-20-11-5-4-6-12-20)18-10-17-33-25-16-9-15-23-26(25)28(36)22-14-8-7-13-21(22)27(23)35/h4-9,11-16,24,33H,10,17-19,32H2,1-3H3/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?
tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate is sourced from PubChem (CID 67637101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).