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

C17H25N4O7- — CID 23241587

IUPAC(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1cn(CC(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-10-8-21(15(26)20-13(10)23)9-12(22)19-11(14(24)25)6-5-7-18-16(27)28-17(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,18,27)(H,19,22)(H,24,25)(H,20,23,26)/p-1/t11-/m0/s1
InChIKeySFXRMNQEDFXAJE-NSHDSACASA-M
MW397.41 g/mol
LogP-1.62
Rot. Bonds8

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

(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 23241587) has the molecular formula C17H25N4O7- and a molecular weight of 397.41 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID23241587
Molecular FormulaC17H25N4O7-
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1cn(CC(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-10-8-21(15(26)20-13(10)23)9-12(22)19-11(14(24)25)6-5-7-18-16(27)28-17(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,18,27)(H,19,22)(H,24,25)(H,20,23,26)/p-1/t11-/m0/s1
InChIKeySFXRMNQEDFXAJE-NSHDSACASA-M
XLogP-1.62
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

5-Guanidino-2-[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391685
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-[[(2S)-2-azaniumyl-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetate
CID 56672390
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-(Thymin-1-ylcarbonylamino)-5-(t-butyloxycarbonyl-amino)pentanoic acid
CID 19076258
Methyl 2-[[1-(5-aminopentoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 21105993
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 21251923
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 22737578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 23241587) is (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 (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1cn(CC(=O)N[C@@H](CCCNC(=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]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is SFXRMNQEDFXAJE-NSHDSACASA-M. The full InChI is InChI=1S/C17H26N4O7/c1-10-8-21(15(26)20-13(10)23)9-12(22)19-11(14(24)25)6-5-7-18-16(27)28-17(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,18,27)(H,19,22)(H,24,25)(H,20,23,26)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 397.41 g/mol, XLogP of -1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 23241587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).