(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid

C21H27N3O7 — CID 10574793

IUPAC(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
SMILESCc1cn(CO[C@@H](CCc2ccccc2NC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O7/c1-13-11-24(19(28)23-17(13)25)12-30-16(18(26)27)10-9-14-7-5-6-8-15(14)22-20(29)31-21(2,3)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,22,29)(H,26,27)(H,23,25,28)/t16-/m0/s1
InChIKeyLTCHQKWGWNSQPL-INIZCTEOSA-N
MW433.46 g/mol
LogP2.25
Rot. Bonds8

About (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid

(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid (PubChem CID 10574793) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
PubChem CID10574793
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
SMILESCc1cn(CO[C@@H](CCc2ccccc2NC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O7/c1-13-11-24(19(28)23-17(13)25)12-30-16(18(26)27)10-9-14-7-5-6-8-15(14)22-20(29)31-21(2,3)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,22,29)(H,26,27)(H,23,25,28)/t16-/m0/s1
InChIKeyLTCHQKWGWNSQPL-INIZCTEOSA-N
XLogP2.25
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
CID 10603113
methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
CID 10569657
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 67297359
1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 10423568
benzyl N-[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 102123003
benzyl (2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoate
CID 100941823
tert-butyl N-[2-(2-piperazin-1-ylethyl)phenyl]carbamate
CID 117111782
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The IUPAC name of (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid (CID 10574793) is (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The canonical SMILES for (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid is Cc1cn(CO[C@@H](CCc2ccccc2NC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The InChIKey is LTCHQKWGWNSQPL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-13-11-24(19(28)23-17(13)25)12-30-16(18(26)27)10-9-14-7-5-6-8-15(14)22-20(29)31-21(2,3)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,22,29)(H,26,27)(H,23,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid has a molecular weight of 433.46 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid is sourced from PubChem (CID 10574793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).