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

C17H26N4O7 — CID 67297359

IUPAC(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N(C(C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-9-7-20(15(26)19-13(9)23)8-12(22)21(10(2)14(24)25)11(3)18-16(27)28-17(4,5)6/h7,10-11H,8H2,1-6H3,(H,18,27)(H,24,25)(H,19,23,26)/t10-,11?/m0/s1
InChIKeyCWOYKZMLHFLYRE-VUWPPUDQSA-N
MW398.42 g/mol
LogP0.02
Rot. Bonds6

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

(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid (PubChem CID 67297359) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
PubChem CID67297359
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N(C(C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-9-7-20(15(26)19-13(9)23)8-12(22)21(10(2)14(24)25)11(3)18-16(27)28-17(4,5)6/h7,10-11H,8H2,1-6H3,(H,18,27)(H,24,25)(H,19,23,26)/t10-,11?/m0/s1
InChIKeyCWOYKZMLHFLYRE-VUWPPUDQSA-N
XLogP0.02
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 11774582
ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 91000397
(2S)-3-(1-formylindol-3-yl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 102121183
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 10574793
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
CID 140514369
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
N-(2-aminoethyl)-N-(3,3-dimethyl-2-oxobutyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 58903954
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid (CID 67297359) is (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid is Cc1cn(CC(=O)N(C(C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
The InChIKey is CWOYKZMLHFLYRE-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H26N4O7/c1-9-7-20(15(26)19-13(9)23)8-12(22)21(10(2)14(24)25)11(3)18-16(27)28-17(4,5)6/h7,10-11H,8H2,1-6H3,(H,18,27)(H,24,25)(H,19,23,26)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid?
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid is sourced from PubChem (CID 67297359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).