(2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid

C21H30N4O9 — CID 141307045

IUPAC(2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(ncn2C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H30N4O9/c1-20(2,3)33-18(31)24-9-14-11(22-10-25(14)19(32)34-21(4,5)6)7-13(24)16(28)23-12(17(29)30)8-15(26)27/h10,12-13H,7-9H2,1-6H3,(H,23,28)(H,26,27)(H,29,30)/t12-,13-/m0/s1
InChIKeyQKGYEVZFAJXJGT-STQMWFEESA-N
MW482.49 g/mol
LogP1.37
Rot. Bonds5

About (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid

(2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid (PubChem CID 141307045) has the molecular formula C21H30N4O9 and a molecular weight of 482.49 g/mol. Its IUPAC name is (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid
PubChem CID141307045
Molecular FormulaC21H30N4O9
Molecular Weight482.49 g/mol
Exact Mass482.20
IUPAC Name(2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(ncn2C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H30N4O9/c1-20(2,3)33-18(31)24-9-14-11(22-10-25(14)19(32)34-21(4,5)6)7-13(24)16(28)23-12(17(29)30)8-15(26)27/h10,12-13H,7-9H2,1-6H3,(H,23,28)(H,26,27)(H,29,30)/t12-,13-/m0/s1
InChIKeyQKGYEVZFAJXJGT-STQMWFEESA-N
XLogP1.37
TPSA177.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate
CID 141307070
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid
CID 70293444
1,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 118270081
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-7-yl]propanoic acid
CID 170880656
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 101355042
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 44613199
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971285
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid (CID 141307045) is (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid is CC(C)(C)OC(=O)N1Cc2c(ncn2C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid?
The InChIKey is QKGYEVZFAJXJGT-STQMWFEESA-N. The full InChI is InChI=1S/C21H30N4O9/c1-20(2,3)33-18(31)24-9-14-11(22-10-25(14)19(32)34-21(4,5)6)7-13(24)16(28)23-12(17(29)30)8-15(26)27/h10,12-13H,7-9H2,1-6H3,(H,23,28)(H,26,27)(H,29,30)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid?
(2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid has a molecular weight of 482.49 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 141307045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).