3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid

C18H27N3O5 — CID 170266614

IUPAC3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid
SMILESC/N=C(\NC(=O)OC(C)(C)C)N[C@H](CCOC)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)21-16(19-4)20-14(9-10-25-5)12-7-6-8-13(11-12)15(22)23/h6-8,11,14H,9-10H2,1-5H3,(H,22,23)(H2,19,20,21,24)/t14-/m1/s1
InChIKeyINAHHWBZRSRXAM-CQSZACIVSA-N
MW365.43 g/mol
LogP2.56
Rot. Bonds6

About 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid

3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid (PubChem CID 170266614) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid
PubChem CID170266614
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid
SMILESC/N=C(\NC(=O)OC(C)(C)C)N[C@H](CCOC)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)21-16(19-4)20-14(9-10-25-5)12-7-6-8-13(11-12)15(22)23/h6-8,11,14H,9-10H2,1-5H3,(H,22,23)(H2,19,20,21,24)/t14-/m1/s1
InChIKeyINAHHWBZRSRXAM-CQSZACIVSA-N
XLogP2.56
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid with MolForge

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Related Compounds

3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
CID 64603087
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate
CID 155725666
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate
CID 144651749
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855146
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid?
The IUPAC name of 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid (CID 170266614) is 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid.
What is the SMILES notation for 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid?
The canonical SMILES for 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid is C/N=C(\NC(=O)OC(C)(C)C)N[C@H](CCOC)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid?
The InChIKey is INAHHWBZRSRXAM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)21-16(19-4)20-14(9-10-25-5)12-7-6-8-13(11-12)15(22)23/h6-8,11,14H,9-10H2,1-5H3,(H,22,23)(H2,19,20,21,24)/t14-/m1/s1.
What are the key properties of 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid?
3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid is sourced from PubChem (CID 170266614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).