propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate

C12H20N2O5 — CID 167015814

IUPACpropan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CCO)C(=O)OC(C)C
InChIInChI=1S/C12H20N2O5/c1-8(2)19-12(18)10(4-3-9(16)7-13)14-11(17)5-6-15/h7-8,10,13,15H,3-6H2,1-2H3,(H,14,17)/b13-7+/t10-/m0/s1
InChIKeyJWHWDURASLCWIZ-JLATVTFTSA-N
MW272.30 g/mol
LogP-0.20
Rot. Bonds9

About propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate (PubChem CID 167015814) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
PubChem CID167015814
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namepropan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CCO)C(=O)OC(C)C
InChIInChI=1S/C12H20N2O5/c1-8(2)19-12(18)10(4-3-9(16)7-13)14-11(17)5-6-15/h7-8,10,13,15H,3-6H2,1-2H3,(H,14,17)/b13-7+/t10-/m0/s1
InChIKeyJWHWDURASLCWIZ-JLATVTFTSA-N
XLogP-0.20
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166106081
propan-2-yl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166105919
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate
CID 170445067
propan-2-yl (2S)-6-imino-2-[[(2R)-oxetane-2-carbonyl]amino]-5-oxohexanoate
CID 167015705
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
CID 167015747
propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate
CID 167015701

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate (CID 167015814) is propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)CCO)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate?
The InChIKey is JWHWDURASLCWIZ-JLATVTFTSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8(2)19-12(18)10(4-3-9(16)7-13)14-11(17)5-6-15/h7-8,10,13,15H,3-6H2,1-2H3,(H,14,17)/b13-7+/t10-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate has a molecular weight of 272.30 g/mol, XLogP of -0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate is sourced from PubChem (CID 167015814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).