(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

C20H34N4O6 — CID 10526463

IUPAC(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILESCCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCC2CCNCC2)=NO1)C(=O)O
InChIInChI=1S/C20H34N4O6/c1-2-3-10-29-20(28)23-17(19(26)27)13-22-18(25)12-16-11-15(24-30-16)5-4-14-6-8-21-9-7-14/h14,16-17,21H,2-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)/t16?,17-/m0/s1
InChIKeyLQGMFFAUQVXUTG-DJNXLDHESA-N
MW426.51 g/mol
LogP1.40
Rot. Bonds12

About (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 10526463) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
PubChem CID10526463
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Name(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILESCCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCC2CCNCC2)=NO1)C(=O)O
InChIInChI=1S/C20H34N4O6/c1-2-3-10-29-20(28)23-17(19(26)27)13-22-18(25)12-16-11-15(24-30-16)5-4-14-6-8-21-9-7-14/h14,16-17,21H,2-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)/t16?,17-/m0/s1
InChIKeyLQGMFFAUQVXUTG-DJNXLDHESA-N
XLogP1.40
TPSA138.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.40
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

methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate
CID 10786394
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
methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 59094827
2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463670
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
2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
CID 66894946
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
2-[[(2-piperidin-4-ylacetyl)amino]methyl]butanoic acid
CID 65224540
3-(butoxycarbonylamino)-2-methylpropanoic acid
CID 87548601
methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 10527308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 10526463) is (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCC2CCNCC2)=NO1)C(=O)O.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is LQGMFFAUQVXUTG-DJNXLDHESA-N. The full InChI is InChI=1S/C20H34N4O6/c1-2-3-10-29-20(28)23-17(19(26)27)13-22-18(25)12-16-11-15(24-30-16)5-4-14-6-8-21-9-7-14/h14,16-17,21H,2-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 426.51 g/mol, XLogP of 1.40, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10526463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).