methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate

C30H43N7O5 — CID 157456061

IUPACmethane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate
SMILESC.COC(=O)C(Cc1cnn(C)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)C(N)Cc1cnn(C)c1
InChIInChI=1S/C21H26N4O3.C8H13N3O2.CH4/c1-25-12-13(11-22-25)9-18(20(26)28-2)23-21(27)24-19-16-7-3-5-14(16)10-15-6-4-8-17(15)19;1-11-5-6(4-10-11)3-7(9)8(12)13-2;/h10-12,18H,3-9H2,1-2H3,(H2,23,24,27);4-5,7H,3,9H2,1-2H3;1H4
InChIKeyBTJIJPQQDCERRD-UHFFFAOYSA-N
MW581.72 g/mol
LogP2.40
Rot. Bonds8

About methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate

methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 157456061) has the molecular formula C30H43N7O5 and a molecular weight of 581.72 g/mol. Its IUPAC name is methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID157456061
Molecular FormulaC30H43N7O5
Molecular Weight581.72 g/mol
Exact Mass581.33
IUPAC Namemethane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate
SMILESC.COC(=O)C(Cc1cnn(C)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)C(N)Cc1cnn(C)c1
InChIInChI=1S/C21H26N4O3.C8H13N3O2.CH4/c1-25-12-13(11-22-25)9-18(20(26)28-2)23-21(27)24-19-16-7-3-5-14(16)10-15-6-4-8-17(15)19;1-11-5-6(4-10-11)3-7(9)8(12)13-2;/h10-12,18H,3-9H2,1-2H3,(H2,23,24,27);4-5,7H,3,9H2,1-2H3;1H4
InChIKeyBTJIJPQQDCERRD-UHFFFAOYSA-N
XLogP2.40
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate with MolForge

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Related Compounds

methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
CID 159689199
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
CID 146558910
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
CID 161483987
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-methylidenepyrrolidin-1-yl)phenyl]propanoate
CID 163478943
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
sodium;[1,3-dimethoxypropan-2-yl-(1-methylpyrazol-4-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide;4-[3-methoxy-2-(methoxymethyl)propyl]-1-methylpyrazole;1-methylpyrazol-4-amine
CID 164999280
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate (CID 157456061) is methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate is C.COC(=O)C(Cc1cnn(C)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)C(N)Cc1cnn(C)c1.
What is the InChIKey of methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is BTJIJPQQDCERRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C8H13N3O2.CH4/c1-25-12-13(11-22-25)9-18(20(26)28-2)23-21(27)24-19-16-7-3-5-14(16)10-15-6-4-8-17(15)19;1-11-5-6(4-10-11)3-7(9)8(12)13-2;/h10-12,18H,3-9H2,1-2H3,(H2,23,24,27);4-5,7H,3,9H2,1-2H3;1H4.
What are the key properties of methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate?
methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 581.72 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 157456061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).