(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C26H40N4O8 — CID 135872766

IUPAC(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](Cc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C26H40N4O8/c1-24(2,3)36-21(33)28-20(29-22(34)37-25(4,5)6)27-17-13-11-12-16(14-17)15-18(19(31)32)30(10)23(35)38-26(7,8)9/h11-14,18H,15H2,1-10H3,(H,31,32)(H2,27,28,29,33,34)/t18-/m1/s1
InChIKeyUXYMPQLHPBTBPV-GOSISDBHSA-N
MW536.63 g/mol
LogP4.59
Rot. Bonds5

About (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 135872766) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID135872766
Molecular FormulaC26H40N4O8
Molecular Weight536.63 g/mol
Exact Mass536.28
IUPAC Name(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](Cc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C26H40N4O8/c1-24(2,3)36-21(33)28-20(29-22(34)37-25(4,5)6)27-17-13-11-12-16(14-17)15-18(19(31)32)30(10)23(35)38-26(7,8)9/h11-14,18H,15H2,1-10H3,(H,31,32)(H2,27,28,29,33,34)/t18-/m1/s1
InChIKeyUXYMPQLHPBTBPV-GOSISDBHSA-N
XLogP4.59
TPSA155.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 135872766) is (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@H](Cc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is UXYMPQLHPBTBPV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-24(2,3)36-21(33)28-20(29-22(34)37-25(4,5)6)27-17-13-11-12-16(14-17)15-18(19(31)32)30(10)23(35)38-26(7,8)9/h11-14,18H,15H2,1-10H3,(H,31,32)(H2,27,28,29,33,34)/t18-/m1/s1.
What are the key properties of (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 135872766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).