2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid

C19H34N6O6 — CID 22006635

IUPAC2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid
SMILESCCCOC(=O)NC(CNC(=O)CC1CC(CCCNC2N=CCCN2)ON1)C(=O)O
InChIInChI=1S/C19H34N6O6/c1-2-9-30-19(29)24-15(17(27)28)12-23-16(26)11-13-10-14(31-25-13)5-3-6-20-18-21-7-4-8-22-18/h7,13-15,18,20,22,25H,2-6,8-12H2,1H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyMIRHOLARLXBTHO-UHFFFAOYSA-N
MW442.52 g/mol
LogP-0.54
Rot. Bonds13

About 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid

2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid (PubChem CID 22006635) has the molecular formula C19H34N6O6 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid
PubChem CID22006635
Molecular FormulaC19H34N6O6
Molecular Weight442.52 g/mol
Exact Mass442.25
IUPAC Name2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid
SMILESCCCOC(=O)NC(CNC(=O)CC1CC(CCCNC2N=CCCN2)ON1)C(=O)O
InChIInChI=1S/C19H34N6O6/c1-2-9-30-19(29)24-15(17(27)28)12-23-16(26)11-13-10-14(31-25-13)5-3-6-20-18-21-7-4-8-22-18/h7,13-15,18,20,22,25H,2-6,8-12H2,1H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyMIRHOLARLXBTHO-UHFFFAOYSA-N
XLogP-0.54
TPSA162.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10526463
2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
2-(propoxycarbonylamino)butanedioic acid
CID 142164460
(2R)-3-hydroxy-2-(propoxycarbonylamino)propanoic acid
CID 88909691
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57153637
(2S)-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid
CID 156620019
methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate
CID 10786394
2-methyl-3-[(2-pyrrolidin-2-ylacetyl)amino]propanoic acid
CID 62669553
benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10483572
(2S)-2-(2-trimethylsilylethoxycarbonylamino)octanoic acid
CID 162340818
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713

Frequently Asked Questions

What is the IUPAC name of 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid (CID 22006635) is 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid is CCCOC(=O)NC(CNC(=O)CC1CC(CCCNC2N=CCCN2)ON1)C(=O)O.
What is the InChIKey of 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid?
The InChIKey is MIRHOLARLXBTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O6/c1-2-9-30-19(29)24-15(17(27)28)12-23-16(26)11-13-10-14(31-25-13)5-3-6-20-18-21-7-4-8-22-18/h7,13-15,18,20,22,25H,2-6,8-12H2,1H3,(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid?
2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of -0.54, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxycarbonylamino)-3-[[2-[5-[3-(1,2,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1,2-oxazolidin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 22006635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).