methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate

C18H22N4O5 — CID 10738158

IUPACmethyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-11-8-21(18(26)20-16(11)24)10-15(23)22(12(2)17(25)27-3)9-13-6-4-5-7-14(13)19/h4-8,12H,9-10,19H2,1-3H3,(H,20,24,26)/t12-/m0/s1
InChIKeyNFMGQOHIIAAZBN-LBPRGKRZSA-N
MW374.40 g/mol
LogP0.02
Rot. Bonds6

About methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate

methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate (PubChem CID 10738158) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
PubChem CID10738158
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Namemethyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-11-8-21(18(26)20-16(11)24)10-15(23)22(12(2)17(25)27-3)9-13-6-4-5-7-14(13)19/h4-8,12H,9-10,19H2,1-3H3,(H,20,24,26)/t12-/m0/s1
InChIKeyNFMGQOHIIAAZBN-LBPRGKRZSA-N
XLogP0.02
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 10713526
methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
CID 10569657
ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 91000397
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 46999441
methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
CID 134866197
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 167509110
methyl (2S)-2-[[(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoyl]amino]-3-methylbutanoate
CID 101197195
N-benzyl-3-hydroxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanamide
CID 4523503
N-[(2-aminophenyl)methyl]-N-propan-2-ylpropanamide
CID 43460336
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 67297359

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate (CID 10738158) is methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate is COC(=O)[C@H](C)N(Cc1ccccc1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The InChIKey is NFMGQOHIIAAZBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11-8-21(18(26)20-16(11)24)10-15(23)22(12(2)17(25)27-3)9-13-6-4-5-7-14(13)19/h4-8,12H,9-10,19H2,1-3H3,(H,20,24,26)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate has a molecular weight of 374.40 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 10738158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).