methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C18H28N4O7 — CID 15297684

IUPACmethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O7/c1-11-9-22(16(26)21-14(11)24)10-13(23)20-12(15(25)28-5)7-6-8-19-17(27)29-18(2,3)4/h9,12H,6-8,10H2,1-5H3,(H,19,27)(H,20,23)(H,21,24,26)/t12-/m0/s1
InChIKeyDLNKAJDFEYBKOP-LBPRGKRZSA-N
MW412.44 g/mol
LogP-0.19
Rot. Bonds8

About methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 15297684) has the molecular formula C18H28N4O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID15297684
Molecular FormulaC18H28N4O7
Molecular Weight412.44 g/mol
Exact Mass412.20
IUPAC Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O7/c1-11-9-22(16(26)21-14(11)24)10-13(23)20-12(15(25)28-5)7-6-8-19-17(27)29-18(2,3)4/h9,12H,6-8,10H2,1-5H3,(H,19,27)(H,20,23)(H,21,24,26)/t12-/m0/s1
InChIKeyDLNKAJDFEYBKOP-LBPRGKRZSA-N
XLogP-0.19
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 15297684) is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is DLNKAJDFEYBKOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28N4O7/c1-11-9-22(16(26)21-14(11)24)10-13(23)20-12(15(25)28-5)7-6-8-19-17(27)29-18(2,3)4/h9,12H,6-8,10H2,1-5H3,(H,19,27)(H,20,23)(H,21,24,26)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 412.44 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 15297684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).