methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C19H33N3O9 — CID 171378174

IUPACmethyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O9/c1-18(2,3)30-16(26)21-11(14(24)28-7)9-13(23)20-10-12(15(25)29-8)22-17(27)31-19(4,5)6/h11-12H,9-10H2,1-8H3,(H,20,23)(H,21,26)(H,22,27)/t11-,12-/m0/s1
InChIKeyPQVRKOAMVKKUOH-RYUDHWBXSA-N
MW447.49 g/mol
LogP0.63
Rot. Bonds8

About methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 171378174) has the molecular formula C19H33N3O9 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID171378174
Molecular FormulaC19H33N3O9
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC Namemethyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O9/c1-18(2,3)30-16(26)21-11(14(24)28-7)9-13(23)20-10-12(15(25)29-8)22-17(27)31-19(4,5)6/h11-12H,9-10H2,1-8H3,(H,20,23)(H,21,26)(H,22,27)/t11-,12-/m0/s1
InChIKeyPQVRKOAMVKKUOH-RYUDHWBXSA-N
XLogP0.63
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 171378174) is methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)[C@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is PQVRKOAMVKKUOH-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H33N3O9/c1-18(2,3)30-16(26)21-11(14(24)28-7)9-13(23)20-10-12(15(25)29-8)22-17(27)31-19(4,5)6/h11-12H,9-10H2,1-8H3,(H,20,23)(H,21,26)(H,22,27)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 447.49 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 171378174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).