2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid

C22H28N4O9 — CID 91517527

IUPAC2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)n1c(O)c(CC(=O)O)[nH]c1=O
InChIInChI=1S/C22H28N4O9/c1-13(27)25(26-18(30)15(10-17(28)29)23-20(26)32)11-16(19(31)35-22(2,3)4)24-21(33)34-12-14-8-6-5-7-9-14/h5-9,16,30H,10-12H2,1-4H3,(H,23,32)(H,24,33)(H,28,29)/t16-/m0/s1
InChIKeyADNABRGSRJCZOA-INIZCTEOSA-N
MW492.49 g/mol
LogP0.63
Rot. Bonds9

About 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid

2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid (PubChem CID 91517527) has the molecular formula C22H28N4O9 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid
PubChem CID91517527
Molecular FormulaC22H28N4O9
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)n1c(O)c(CC(=O)O)[nH]c1=O
InChIInChI=1S/C22H28N4O9/c1-13(27)25(26-18(30)15(10-17(28)29)23-20(26)32)11-16(19(31)35-22(2,3)4)24-21(33)34-12-14-8-6-5-7-9-14/h5-9,16,30H,10-12H2,1-4H3,(H,23,32)(H,24,33)(H,28,29)/t16-/m0/s1
InChIKeyADNABRGSRJCZOA-INIZCTEOSA-N
XLogP0.63
TPSA180.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid with MolForge

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91206137
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70246693
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
phenylmethoxycarbonylamino 2-[[acetyl-[5-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]methyl]-3,3-dimethylbutanoate
CID 91587271
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980234

Frequently Asked Questions

What is the IUPAC name of 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid (CID 91517527) is 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid is CC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)n1c(O)c(CC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid?
The InChIKey is ADNABRGSRJCZOA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O9/c1-13(27)25(26-18(30)15(10-17(28)29)23-20(26)32)11-16(19(31)35-22(2,3)4)24-21(33)34-12-14-8-6-5-7-9-14/h5-9,16,30H,10-12H2,1-4H3,(H,23,32)(H,24,33)(H,28,29)/t16-/m0/s1.
What are the key properties of 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid?
2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid has a molecular weight of 492.49 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid is sourced from PubChem (CID 91517527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).