(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C18H28N4O7 — CID 100941829

IUPAC(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1cn(CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O7/c1-11-9-22(16(27)21-14(11)24)10-13(23)20-12(15(25)26)7-5-6-8-19-17(28)29-18(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,19,28)(H,20,23)(H,25,26)(H,21,24,27)/t12-/m0/s1
InChIKeyFEWZBVFXUNAMKL-LBPRGKRZSA-N
MW412.44 g/mol
LogP0.11
Rot. Bonds9

About (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 100941829) has the molecular formula C18H28N4O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID100941829
Molecular FormulaC18H28N4O7
Molecular Weight412.44 g/mol
Exact Mass412.20
IUPAC Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1cn(CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O7/c1-11-9-22(16(27)21-14(11)24)10-13(23)20-12(15(25)26)7-5-6-8-19-17(28)29-18(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,19,28)(H,20,23)(H,25,26)(H,21,24,27)/t12-/m0/s1
InChIKeyFEWZBVFXUNAMKL-LBPRGKRZSA-N
XLogP0.11
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
(S)-6-amino-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetamido)hexanoic acid
CID 44413677
5-Guanidino-2-[6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 391686
2-[4-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]-5-ureido-pentanoic acid
CID 391691
2-[5-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]-5-ureido-pentanoic acid
CID 391692
2-[6-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391693
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 4070836
2-[[(2S,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 9952601
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 15479947
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 18394440
2-[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 18433976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 100941829) is (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cc1cn(CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)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]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is FEWZBVFXUNAMKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28N4O7/c1-11-9-22(16(27)21-14(11)24)10-13(23)20-12(15(25)26)7-5-6-8-19-17(28)29-18(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,19,28)(H,20,23)(H,25,26)(H,21,24,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 412.44 g/mol, XLogP of 0.11, 9 rotatable bonds, 4 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]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 100941829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).