propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate

C16H23N3O5 — CID 170445453

IUPACpropan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](OC)c1ccc[nH]1)C(=O)OC(C)C
InChIInChI=1S/C16H23N3O5/c1-10(2)24-16(22)13(7-6-11(20)9-17)19-15(21)14(23-3)12-5-4-8-18-12/h4-5,8-10,13-14,17-18H,6-7H2,1-3H3,(H,19,21)/b17-9+/t13-,14-/m0/s1
InChIKeyVAMUFHSQNOYCHN-VLVDCKQDSA-N
MW337.38 g/mol
LogP1.14
Rot. Bonds10

About propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate (PubChem CID 170445453) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
PubChem CID170445453
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namepropan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](OC)c1ccc[nH]1)C(=O)OC(C)C
InChIInChI=1S/C16H23N3O5/c1-10(2)24-16(22)13(7-6-11(20)9-17)19-15(21)14(23-3)12-5-4-8-18-12/h4-5,8-10,13-14,17-18H,6-7H2,1-3H3,(H,19,21)/b17-9+/t13-,14-/m0/s1
InChIKeyVAMUFHSQNOYCHN-VLVDCKQDSA-N
XLogP1.14
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.14
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)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-2-(1,3-thiazol-5-yl)acetyl]amino]-5-oxohexanoate
CID 167015291
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-ethoxy-3-phenylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015106
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
CID 167015403
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate (CID 170445453) is propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](OC)c1ccc[nH]1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
The InChIKey is VAMUFHSQNOYCHN-VLVDCKQDSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10(2)24-16(22)13(7-6-11(20)9-17)19-15(21)14(23-3)12-5-4-8-18-12/h4-5,8-10,13-14,17-18H,6-7H2,1-3H3,(H,19,21)/b17-9+/t13-,14-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate has a molecular weight of 337.38 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170445453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).