methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate

C17H30N4O6 — CID 10786394

IUPACmethyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate
SMILESCCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCCN)=NO1)C(=O)OC
InChIInChI=1S/C17H30N4O6/c1-3-4-8-26-17(24)20-14(16(23)25-2)11-19-15(22)10-13-9-12(21-27-13)6-5-7-18/h13-14H,3-11,18H2,1-2H3,(H,19,22)(H,20,24)/t13?,14-/m0/s1
InChIKeyGRIKUZHGAAVAHB-KZUDCZAMSA-N
MW386.45 g/mol
LogP0.44
Rot. Bonds12

About methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate

methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate (PubChem CID 10786394) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate
PubChem CID10786394
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Namemethyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate
SMILESCCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCCN)=NO1)C(=O)OC
InChIInChI=1S/C17H30N4O6/c1-3-4-8-26-17(24)20-14(16(23)25-2)11-19-15(22)10-13-9-12(21-27-13)6-5-7-18/h13-14H,3-11,18H2,1-2H3,(H,19,22)(H,20,24)/t13?,14-/m0/s1
InChIKeyGRIKUZHGAAVAHB-KZUDCZAMSA-N
XLogP0.44
TPSA141.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 59094827
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
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)butanoate
CID 137445344
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
butyl 4-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate
CID 175991750
3-(butoxycarbonylamino)-2-methylpropanoic acid
CID 87548601
methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetyl]amino]propanoate
CID 56981184
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate (CID 10786394) is methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate is CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCCN)=NO1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate?
The InChIKey is GRIKUZHGAAVAHB-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-3-4-8-26-17(24)20-14(16(23)25-2)11-19-15(22)10-13-9-12(21-27-13)6-5-7-18/h13-14H,3-11,18H2,1-2H3,(H,19,22)(H,20,24)/t13?,14-/m0/s1.
What are the key properties of methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate?
methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate has a molecular weight of 386.45 g/mol, XLogP of 0.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-[3-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(butoxycarbonylamino)propanoate is sourced from PubChem (CID 10786394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).