(3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C18H28N2O11 — CID 14161447

IUPAC(3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O11/c1-17(2,3)30-15(27)19-9(7-11(21)22)13(25)29-14(26)10(8-12(23)24)20-16(28)31-18(4,5)6/h9-10H,7-8H2,1-6H3,(H,19,27)(H,20,28)(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyZYXDPXJDJNISBL-UWVGGRQHSA-N
MW448.43 g/mol
LogP0.79
Rot. Bonds8

About (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 14161447) has the molecular formula C18H28N2O11 and a molecular weight of 448.43 g/mol. Its IUPAC name is (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID14161447
Molecular FormulaC18H28N2O11
Molecular Weight448.43 g/mol
Exact Mass448.17
IUPAC Name(3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O11/c1-17(2,3)30-15(27)19-9(7-11(21)22)13(25)29-14(26)10(8-12(23)24)20-16(28)31-18(4,5)6/h9-10H,7-8H2,1-6H3,(H,19,27)(H,20,28)(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyZYXDPXJDJNISBL-UWVGGRQHSA-N
XLogP0.79
TPSA194.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 14161447) is (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is ZYXDPXJDJNISBL-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H28N2O11/c1-17(2,3)30-15(27)19-9(7-11(21)22)13(25)29-14(26)10(8-12(23)24)20-16(28)31-18(4,5)6/h9-10H,7-8H2,1-6H3,(H,19,27)(H,20,28)(H,21,22)(H,23,24)/t9-,10-/m0/s1.
What are the key properties of (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 448.43 g/mol, XLogP of 0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 14161447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).